4-(hydroxymethyl)-N-[(4-methoxypyridin-2-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 581885
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: C(=O)(c1nccc(c1)CO)NCc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CNC(=O)c1nccc(c1)CO
• InChI: InChI=1S/C14H15N3O3/c1-20-12-3-5-15-11(7-12)8-17-14(19)13-6-10(9-18)2-4-16-13/h2-7,18H,8-9H2,1H3,(H,17,19)
• InChIKey: HMCCKABVZNBQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-[(4-methoxypyridin-2-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-N-[(4-methoxypyridin-2-yl)methyl]pyridine-2-carboxamide
• 别名: 4-(hydroxymethyl)-N-[(4-methoxypyridin-2-yl)methyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.104638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4327184
• LogD (pH = 7.4): -0.12693422
• Log P: -0.12100838
• 摩尔折射率: 72.7168 cm^3
• 极化性: 27.804113 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.04
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5