2-methoxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 673895
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H23N5O2/c1-26(14-10-17-8-3-4-11-22-17)19-16(7-5-12-23-19)15-25-20(27)18-9-6-13-24-21(18)28-2/h3-9,11-13H,10,14-15H2,1-2H3,(H,25,27)
• InChIKey: PREPNKWWJGSNCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-3-carboxamide
• 别名: 2-methoxy-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.031903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3363471
• LogD (pH = 7.4): 2.2708545
• Log P: 2.3012633
• 摩尔折射率: 108.4836 cm^3
• 极化性: 40.606228 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 2.38
• LOG S: -2.68
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8