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

• ChemBase编号: 771638
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(=O)[nH]c(cc1C(=O)NCCc1nc2c([nH]1)cc(cc2)OC)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1cc(CC(C)C)[nH]c(=O)n1
• InChI: InChI=1S/C19H23N5O3/c1-11(2)8-12-9-16(24-19(26)21-12)18(25)20-7-6-17-22-14-5-4-13(27-3)10-15(14)23-17/h4-5,9-11H,6-8H2,1-3H3,(H,20,25)(H,22,23)(H,21,24,26)
• InChIKey: MJPAKVCNRYVNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.624668
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.244274
• LogD (pH = 7.4): 1.5957375
• Log P: 1.6054183
• 摩尔折射率: 101.5745 cm^3
• 极化性: 39.593563 Å^3
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 7