N-{3-methyl-1-[7-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}pyridine-3-carboxamide

• ChemBase ID: 726902
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(n2c(nn1)CCN(CC2)CC(C)C)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)CC(C)C)NC(=O)c1cccnc1)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)12-18(23-21(28)17-6-5-8-22-13-17)20-25-24-19-7-9-26(14-16(3)4)10-11-27(19)20/h5-6,8,13,15-16,18H,7,9-12,14H2,1-4H3,(H,23,28)
• InChIKey: XKTVQZNAVJIKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-methyl-1-[7-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{3-methyl-1-[7-(2-methylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}pyridine-3-carboxamide
• Synonyms: N-[1-(7-isobutyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.786893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.966622
• LogD (pH = 7.4): 0.78849125
• Log P: 1.9195123
• Molar Refractivity: 112.3953 cm^3
• Polarizability: 42.37093 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.85
• LOG S: -3.76
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5