N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 850020
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1c(N(CCc2ncccc2)C)nccc1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H27N5O2/c1-16(26-13-6-9-19(26)27)21(28)24-15-17-7-5-12-23-20(17)25(2)14-10-18-8-3-4-11-22-18/h3-5,7-8,11-12,16H,6,9-10,13-15H2,1-2H3,(H,24,28)
• InChIKey: GBQBCCZXHNBJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.961228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17723848
• LogD (pH = 7.4): 1.111724
• Log P: 1.1421351
• 摩尔折射率: 108.2827 cm^3
• 极化性: 41.1352 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.11
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8