N-{1-[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}propanamide

• ChemBase ID: 435167
• Molecular Formular: C21H31N5O4
• Molecular Mass: 417.50194
• Monoisotopic Mass: 417.2376045
• SMILES: c1(n2c(nn1)CCN(C(=O)C1=CC(=O)CC(O1)(C)C)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)C1=CC(=O)CC(O1)(C)C)C(C)C
• InChI: InChI=1S/C21H31N5O4/c1-6-17(28)22-18(13(2)3)19-24-23-16-7-8-25(9-10-26(16)19)20(29)15-11-14(27)12-21(4,5)30-15/h11,13,18H,6-10,12H2,1-5H3,(H,22,28)
• InChIKey: XGPBNVWKKIOQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}propanamide
• IUPAC Traditional name: N-{1-[7-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}propanamide
• Synonyms: N-(1-{7-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.768691
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3411907
• LogD (pH = 7.4): 0.3412401
• Log P: 0.3412424
• Molar Refractivity: 113.7879 cm^3
• Polarizability: 42.79994 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.04
• LOG S: -3.65
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 3