2-(dimethylamino)-N-(3-methyl-1-{7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide

• ChemBase ID: 583872
• Molecular Formular: C22H32N6O2S
• Molecular Mass: 444.59348
• Monoisotopic Mass: 444.23074529
• SMILES: c1(n2c(nn1)CCN(C(=O)/C=C/c1sccc1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)/C=C/c1cccs1)NC(=O)CN(C)C)C
• InChI: InChI=1S/C22H32N6O2S/c1-16(2)14-18(23-20(29)15-26(3)4)22-25-24-19-9-10-27(11-12-28(19)22)21(30)8-7-17-6-5-13-31-17/h5-8,13,16,18H,9-12,14-15H2,1-4H3,(H,23,29)/b8-7+
• InChIKey: JASQSVVFVNYCFW-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-(3-methyl-1-{7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-(3-methyl-1-{7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• Synonyms: N~2~,N~2~-dimethyl-N~1~-(3-methyl-1-{7-[(2E)-3-(2-thienyl)-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.732641
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5628053
• LogD (pH = 7.4): 1.0749074
• Log P: 1.4294133
• Molar Refractivity: 125.1438 cm^3
• Polarizability: 47.04046 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -4.24
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6