N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(pyridin-3-yl)pyridine-3-carboxamide

• ChemBase编号: 330493
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(c2cnccc2)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)c1cccnc1)C
• InChI: InChI=1S/C20H26N4O/c1-15(2)13-24-9-7-16(14-24)10-23-20(25)18-5-6-19(22-12-18)17-4-3-8-21-11-17/h3-6,8,11-12,15-16H,7,9-10,13-14H2,1-2H3,(H,23,25)
• InChIKey: MBXIUXXVZXFGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(pyridin-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(pyridin-3-yl)pyridine-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2,3'-bipyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.891014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.495608
• LogD (pH = 7.4): -0.4625637
• Log P: 1.9739912
• 摩尔折射率: 99.797 cm^3
• 极化性: 39.716248 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.67
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6