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

• ChemBase编号: 755519
• 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)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCC(CC2)N2CCSCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C16H24N4O3S/c1-17-13(11-14(21)18(2)16(17)23)15(22)20-5-3-12(4-6-20)19-7-9-24-10-8-19/h11-12H,3-10H2,1-2H3
• InChIKey: MMAIJFDFKIHGOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-[(4-thiomorpholin-4-ylpiperidin-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): -3.736196
• LogD (pH = 7.4): -2.0149865
• Log P: -0.751938
• 摩尔折射率: 95.4948 cm^3
• 极化性: 36.03789 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: 0.43
• LOG S: -2.14
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 2