N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 613336
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1c(c(C(=O)NCCc2nc3c([nH]2)cccc3)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H16N6O2/c26-18(21-10-8-16-23-13-5-1-2-6-14(13)24-16)12-11-22-17(25-19(12)27)15-7-3-4-9-20-15/h1-7,9,11H,8,10H2,(H,21,26)(H,23,24)(H,22,25,27)
• InChIKey: HHZDIUIMNMRFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.594924
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.743245
• LogD (pH = 7.4): 2.9669156
• Log P: 2.9710836
• 摩尔折射率: 109.4235 cm^3
• 极化性: 38.96348 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.37
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5