4-hydroxy-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 380725
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1c(nc(nc1)c1ccccc1)O)C
• Canonical SMILES: Oc1nc(ncc1C(=O)N(Cc1nc2c(n1C)cccc2)C)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-25(13-18-23-16-10-6-7-11-17(16)26(18)2)21(28)15-12-22-19(24-20(15)27)14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,22,24,27)
• InChIKey: QJBAETLMFUBVGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.779935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.004475
• LogD (pH = 7.4): 4.0966167
• Log P: 4.098131
• 摩尔折射率: 117.0464 cm^3
• 极化性: 41.61695 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 2.45
• LOG S: -4.01
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4