1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 347028
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCc1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(c1cc(=O)n(c(=O)n1C)C)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H20N4O3S/c1-19-11(9-14(21)20(2)16(19)23)15(22)17-8-7-13-18-10-5-3-4-6-12(10)24-13/h9H,3-8H2,1-2H3,(H,17,22)
• InChIKey: RXLOPLRBPILXPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.860564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7876749
• LogD (pH = 7.4): 0.7884657
• Log P: 0.78847575
• 摩尔折射率: 90.6308 cm^3
• 极化性: 33.919895 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.52
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 4