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

• ChemBase编号: 768183
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c(nccc1)O
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cccnc1O)CCc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c1-25(13-9-16-7-2-3-10-21-16)18-15(6-4-11-22-18)14-24-20(27)17-8-5-12-23-19(17)26/h2-8,10-12H,9,13-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: YPPZMXGFBFIPSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.032065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8404869
• LogD (pH = 7.4): 2.7739637
• Log P: 2.8053694
• 摩尔折射率: 104.0013 cm^3
• 极化性: 38.69533 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -1.91
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7