2,6-dimethyl-5-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 731636
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H20N4O2/c1-11-13(17(23)20-12(2)19-11)10-16(22)21-9-5-7-15(21)14-6-3-4-8-18-14/h3-4,6,8,15H,5,7,9-10H2,1-2H3,(H,19,20,23)
• InChIKey: CJBABPONZFGTBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.044944085
• LogD (pH = 7.4): 0.053306576
• Log P: 0.059302
• 摩尔折射率: 86.6277 cm^3
• 极化性: 32.982376 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.55
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3