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

• ChemBase编号: 497138
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCN(CC2)C2CCSCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C16H24N4O3S/c1-17-13(11-14(21)18(2)16(17)23)15(22)20-7-5-19(6-8-20)12-3-9-24-10-4-12/h11-12H,3-10H2,1-2H3
• InChIKey: AJUJUGKQHJRRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[4-(thian-4-yl)piperazine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-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): -2.7600176
• LogD (pH = 7.4): -1.0196941
• Log P: -0.44012305
• 摩尔折射率: 95.1868 cm^3
• 极化性: 36.037117 Å^3
• 极化表面积: 64.17 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: 0.48
• LOG S: -2.18
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 2