1,3-dimethyl-2,6-dioxo-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 856073
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCc1nc(cs1)c1ccccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCCc2scc(n2)c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C18H18N4O3S/c1-21-14(10-16(23)22(2)18(21)25)17(24)19-9-8-15-20-13(11-26-15)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,19,24)
• InChIKey: YXYZVNDUDJFSBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.941652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3629055
• LogD (pH = 7.4): 1.3629414
• Log P: 1.3629419
• 摩尔折射率: 98.3985 cm^3
• 极化性: 38.297127 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.75
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 5