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

• ChemBase编号: 645922
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(c1cnc(NCc2c(nccc2)O)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NCc1cccnc1O)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)13-26-9-7-16(14-26)10-25-21(28)18-5-6-19(24-12-18)23-11-17-4-3-8-22-20(17)27/h3-6,8,12,15-16H,7,9-11,13-14H2,1-2H3,(H,22,27)(H,23,24)(H,25,28)
• InChIKey: UXASCUWJKKTJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-hydroxypyridin-3-yl)methyl]amino}-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{[(2-hydroxypyridin-3-yl)methyl]amino}-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-{[(2-hydroxypyridin-3-yl)methyl]amino}-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 10.96707
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5343236
• LogD (pH = 7.4): -0.44359198
• Log P: 1.7209196
• 摩尔折射率: 112.4471 cm^3
• 极化性: 41.917973 Å^3
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.29
• LOG S: -3.1
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 8