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

• ChemBase编号: 665306
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(NC(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C20H18N6O/c1-12-5-6-16-17(8-12)26-18(25-16)13(2)24-20(27)15-10-22-19(23-11-15)14-4-3-7-21-9-14/h3-11,13H,1-2H3,(H,24,27)(H,25,26)
• InChIKey: BKIQSKZATFAZAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.4161973
• Log P: 2.4205685
• 摩尔折射率: 112.3368 cm^3
• 极化性: 40.11933 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
• Acid pKa: 11.657188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1667974

Provided by Chembridge

• 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
• 质子受体: 5
• 质子供体: 2