1,3-dimethyl-6-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 592749
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCCC2c2ccccn2)n(c(=O)n1C)C
• InChI: InChI=1S/C16H18N4O3/c1-18-13(10-14(21)19(2)16(18)23)15(22)20-9-5-7-12(20)11-6-3-4-8-17-11/h3-4,6,8,10,12H,5,7,9H2,1-2H3
• InChIKey: OMWZYNZGLAOHOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.051861234
• LogD (pH = 7.4): 0.06594077
• Log P: 0.066123486
• 摩尔折射率: 83.9034 cm^3
• 极化性: 31.662186 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -1.56
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 2