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

• ChemBase编号: 505729
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H18N4O3S/c1-9-6-18(14(21)16-13(9)20)7-12(19)17(3)5-4-11-10(2)15-8-22-11/h6,8H,4-5,7H2,1-3H3,(H,16,20,21)
• InChIKey: CXKDRKRCQKHAEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1822763
• LogD (pH = 7.4): -0.18301268
• Log P: -0.18193492
• 摩尔折射率: 81.9853 cm^3
• 极化性: 31.053768 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: -0.39
• LOG S: -2.53
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5