4-hydroxy-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 372719
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C15H15N5O3/c1-8-16-6-10(15(22)18-8)14(21)17-7-13-19-11-4-3-9(23-2)5-12(11)20-13/h3-6H,7H2,1-2H3,(H,17,21)(H,19,20)(H,16,18,22)
• InChIKey: ZSGRUWRXPFKVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-2-methylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.813901
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3707078
• LogD (pH = 7.4): 1.5837452
• Log P: 1.5875336
• 摩尔折射率: 82.9295 cm^3
• 极化性: 32.037704 Å^3
• 极化表面积: 113.02 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: 6
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.53
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 4