N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 782084
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1c([nH]c2c1cccc2C)CCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C20H18N6O/c1-13-4-2-6-16-18(13)26-17(25-16)7-9-22-20(27)15-11-23-19(24-12-15)14-5-3-8-21-10-14/h2-6,8,10-12H,7,9H2,1H3,(H,22,27)(H,25,26)
• InChIKey: WQUDAIPDHKKSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.137343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5399935
• LogD (pH = 7.4): 2.0723171
• Log P: 2.086853
• 摩尔折射率: 112.5423 cm^3
• 极化性: 40.12166 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.37
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5