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

• ChemBase编号: 764465
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1cnc(nc1)c1ccncc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H16N6O/c1-12(17-24-15-4-2-3-5-16(15)25-17)23-19(26)14-10-21-18(22-11-14)13-6-8-20-9-7-13/h2-12H,1H3,(H,23,26)(H,24,25)
• InChIKey: LOMGTSHBRFAGFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.394706
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8088121
• LogD (pH = 7.4): 1.9191103
• Log P: 1.9207616
• 摩尔折射率: 107.2956 cm^3
• 极化性: 38.354008 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.93
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4