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

• ChemBase编号: 655340
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(nccc1)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cccnc1C)C
• InChI: InChI=1S/C18H26N6O/c1-12(2)11-15(21-18(25)14-5-4-7-20-13(14)3)17-23-22-16-6-8-19-9-10-24(16)17/h4-5,7,12,15,19H,6,8-11H2,1-3H3,(H,21,25)
• InChIKey: XPXPAOYETDUOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(3-methyl-1-{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: 2-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)pyridine-3-carboxamide
• 别名: 2-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.195133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6509287
• LogD (pH = 7.4): -1.1210259
• Log P: 0.42353135
• 摩尔折射率: 97.9479 cm^3
• 极化性: 36.7782 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.79
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5