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

• ChemBase编号: 656952
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)C)C)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1[nH]c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C16H17N5O2/c1-9-4-5-12-13(6-9)20-14(19-12)8-21(3)16(23)11-7-17-10(2)18-15(11)22/h4-7H,8H2,1-3H3,(H,19,20)(H,17,18,22)
• InChIKey: RJTUDROQSPITDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.873632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2457442
• LogD (pH = 7.4): 2.5139258
• Log P: 2.5190115
• 摩尔折射率: 86.4042 cm^3
• 极化性: 33.10381 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.9
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3