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

• ChemBase编号: 681796
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=c1cc(C(=O)N2CC(C2)c2ccccn2)n(c(=O)n1C)C
• InChI: InChI=1S/C15H16N4O3/c1-17-12(7-13(20)18(2)15(17)22)14(21)19-8-10(9-19)11-5-3-4-6-16-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: ZCHCRPFYKPYAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[3-(pyridin-2-yl)azetidine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.566799
• LogD (pH = 7.4): -0.53425765
• Log P: -0.53382534
• 摩尔折射率: 79.4044 cm^3
• 极化性: 29.832624 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: -0.46
• LOG S: -1.01
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 2