1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 314748
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1CCN(CC1)C1CCSCC1)C
• Canonical SMILES: O=c1cc(C(=O)NC2CCN(CC2)C2CCSCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C17H26N4O3S/c1-19-14(11-15(22)20(2)17(19)24)16(23)18-12-3-7-21(8-4-12)13-5-9-25-10-6-13/h11-13H,3-10H2,1-2H3,(H,18,23)
• InChIKey: MNEGNBSKOTUDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.17342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8556921
• LogD (pH = 7.4): -2.5316246
• Log P: -0.48411256
• 摩尔折射率: 99.6911 cm^3
• 极化性: 37.870182 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.64
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 3