N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 683480
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H18N6O2/c1-28-15-7-8-16-17(9-15)26-18(25-16)12-21-19(27)13-10-22-20(23-11-13)24-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,27)(H,25,26)(H,22,23,24)
• InChIKey: PPQOZWQNYOPUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.395357
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9531785
• LogD (pH = 7.4): 2.1653588
• Log P: 2.1689901
• 摩尔折射率: 104.4429 cm^3
• 极化性: 40.36978 Å^3
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.36
• LOG S: -3.94
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 6