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

• ChemBase编号: 632113
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1c(nc(nc1)c1cnccc1)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H18N6O/c1-12-15(11-22-19(23-12)14-6-5-9-21-10-14)20(27)24-13(2)18-25-16-7-3-4-8-17(16)26-18/h3-11,13H,1-2H3,(H,24,27)(H,25,26)
• InChIKey: UXIURYPYABBKPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.398885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0031762
• LogD (pH = 7.4): 2.1197572
• Log P: 2.1214893
• 摩尔折射率: 111.8871 cm^3
• 极化性: 40.12068 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: 2.08
• LOG S: -3.59
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4