N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 762210
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N(Cc1nc2c([nH]1)c(C)ccc2)C)C
• InChI: InChI=1S/C19H23N5O2/c1-11(2)8-13-9-15(22-19(26)20-13)18(25)24(4)10-16-21-14-7-5-6-12(3)17(14)23-16/h5-7,9,11H,8,10H2,1-4H3,(H,21,23)(H,20,22,26)
• InChIKey: VZMOYTYPLABUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6252575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9162542
• LogD (pH = 7.4): 2.2539356
• Log P: 2.2631743
• 摩尔折射率: 100.3498 cm^3
• 极化性: 38.834732 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.9
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5