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

• ChemBase编号: 426001
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(CNC(=O)c2ncc(cc2)O)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: Oc1ccc(nc1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H21N5O2/c1-25(12-9-16-6-2-3-10-21-16)19-15(5-4-11-22-19)13-24-20(27)18-8-7-17(26)14-23-18/h2-8,10-11,14,26H,9,12-13H2,1H3,(H,24,27)
• InChIKey: PHZUANXQLZGRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-2-carboxamide
• 别名: 5-hydroxy-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8477225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9799409
• LogD (pH = 7.4): 1.783912
• Log P: 1.8155355
• 摩尔折射率: 103.3158 cm^3
• 极化性: 38.695282 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: 1.95
• LOG S: -2.21
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7