N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 740819
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1sc(nc1CC)C)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)Cc1c[nH]c(=O)n(c1=O)C)C
• InChI: InChI=1S/C14H18N4O3S/c1-4-10-11(22-8(2)17-10)7-15-12(19)5-9-6-16-14(21)18(3)13(9)20/h6H,4-5,7H2,1-3H3,(H,15,19)(H,16,21)
• InChIKey: DUPOSRVQMOPDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.559204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22569832
• LogD (pH = 7.4): -0.22464274
• Log P: -0.22432803
• 摩尔折射率: 81.4726 cm^3
• 极化性: 30.97663 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 0.74
• LOG S: -2.18
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 5