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

• ChemBase编号: 671903
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: N(C(=O)c1nccc(c1)CO)C(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: OCc1ccnc(c1)C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C20H19N3O2/c1-14-4-2-3-5-17(14)19(16-7-9-21-10-8-16)23-20(25)18-12-15(13-24)6-11-22-18/h2-12,19,24H,13H2,1H3,(H,23,25)
• InChIKey: VBKZBZNKNASODB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.231485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1465607
• LogD (pH = 7.4): 2.2512898
• Log P: 2.2528527
• 摩尔折射率: 96.0998 cm^3
• 极化性: 36.609245 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -1.77
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5