N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 734350
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1sc(nc1C)CC)C
• Canonical SMILES: CCc1sc(c(n1)C)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C14H18N4O3S/c1-5-11-16-8(2)10(22-11)7-15-13(20)9-6-12(19)18(4)14(21)17(9)3/h6H,5,7H2,1-4H3,(H,15,20)
• InChIKey: WNFBIRAPAZKDNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.643182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10584197
• LogD (pH = 7.4): 0.1070813
• Log P: 0.10709715
• 摩尔折射率: 83.0511 cm^3
• 极化性: 30.976793 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: 1.04
• LOG S: -2.44
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 4