N-(2-methyl-1-{7-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)propanamide

• ChemBase ID: 400956
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: c1(n2c(nn1)CCN(C(=O)/C=C/c1ccncc1)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)/C=C/c1ccncc1)C(C)C
• InChI: InChI=1S/C21H28N6O2/c1-4-18(28)23-20(15(2)3)21-25-24-17-9-12-26(13-14-27(17)21)19(29)6-5-16-7-10-22-11-8-16/h5-8,10-11,15,20H,4,9,12-14H2,1-3H3,(H,23,28)/b6-5+
• InChIKey: AWAJXSSCMCUWFK-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-{7-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)propanamide
• IUPAC Traditional name: N-(2-methyl-1-{7-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)propanamide
• Synonyms: N-(2-methyl-1-{7-[(2E)-3-(4-pyridinyl)-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.899997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.611246
• LogD (pH = 7.4): 0.7392979
• Log P: 0.7412819
• Molar Refractivity: 112.6169 cm^3
• Polarizability: 42.268246 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.52
• LOG S: -4.41
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4