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编号: 726902
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 13.786893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.966622
• LogD (pH = 7.4): 0.78849125
• Log P: 1.9195123
• 摩尔折射率: 112.3953 cm^3
• 极化性: 42.37093 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.76
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5