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

• ChemBase编号: 356177
• 分子式: C14H17N5O3S
• 平均质量: 335.38148
• 单一同位素质量: 335.10521043
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(c2nccs2)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCN(CC2)c2nccs2)n(c(=O)n1C)C
• InChI: InChI=1S/C14H17N5O3S/c1-16-10(9-11(20)17(2)14(16)22)12(21)18-4-6-19(7-5-18)13-15-3-8-23-13/h3,8-9H,4-7H2,1-2H3
• InChIKey: QYOFFLPVEDDAHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.060362272
• LogD (pH = 7.4): -0.05864226
• Log P: -0.058620278
• 摩尔折射率: 85.9139 cm^3
• 极化性: 31.58483 Å^3
• 极化表面积: 77.06 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: -0.63
• LOG S: -2.42
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 2