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

• ChemBase编号: 672488
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCN(CC2)Cc2cccnc2)n(c(=O)n1C)C
• InChI: InChI=1S/C17H21N5O3/c1-19-14(10-15(23)20(2)17(19)25)16(24)22-8-6-21(7-9-22)12-13-4-3-5-18-11-13/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: XIEYAXHXBQTUKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7255886
• LogD (pH = 7.4): -0.8262546
• Log P: -0.7859826
• 摩尔折射率: 93.1894 cm^3
• 极化性: 35.023685 Å^3
• 极化表面积: 77.06 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: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -1.24
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 3