2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 583451
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCC1CN(c2ccc(cc2)C)CC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N4O2/c1-13-4-6-17(7-5-13)24-9-8-16(12-24)11-21-19(25)10-18-14(2)22-15(3)23-20(18)26/h4-7,16H,8-12H2,1-3H3,(H,21,25)(H,22,23,26)
• InChIKey: QVEGPUBEIXGSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.217289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79353184
• LogD (pH = 7.4): 1.1066858
• Log P: 1.1185361
• 摩尔折射率: 103.6202 cm^3
• 极化性: 38.619896 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: 1.5
• LOG S: -3.06
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5