N-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(hydroxymethyl)pyridine-2-carboxamide

• ChemBase编号: 728118
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(nc2c(n1CC)cccc2)CNC(=O)c1nccc(c1)CO
• Canonical SMILES: OCc1ccnc(c1)C(=O)NCc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C17H18N4O2/c1-2-21-15-6-4-3-5-13(15)20-16(21)10-19-17(23)14-9-12(11-22)7-8-18-14/h3-9,22H,2,10-11H2,1H3,(H,19,23)
• InChIKey: RHTMTWIQVRHUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(hydroxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-4-(hydroxymethyl)pyridine-2-carboxamide
• 别名: N-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-4-(hydroxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.153263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0232297
• LogD (pH = 7.4): 1.111511
• Log P: 1.1127721
• 摩尔折射率: 86.8155 cm^3
• 极化性: 34.0725 Å^3
• 极化表面积: 80.04 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: 1.04
• LOG S: -2.35
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5