2-cyclopropyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 705760
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-14-3-2-10-25(13-14)17-8-4-15(5-9-17)11-23-20(26)18-12-22-19(16-6-7-16)24-21(18)27/h4-5,8-9,12,14,16H,2-3,6-7,10-11,13H2,1H3,(H,23,26)(H,22,24,27)
• InChIKey: PRNRTEJNPUYSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[4-(3-methylpiperidin-1-yl)benzyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9927874
• LogD (pH = 7.4): 2.3056688
• Log P: 2.3225448
• 摩尔折射率: 105.1969 cm^3
• 极化性: 39.806553 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.25
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5