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

• ChemBase编号: 733174
• 分子式: C12H14N4O3S
• 平均质量: 294.32956
• 单一同位素质量: 294.07866133
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C12H14N4O3S/c1-7-9(20-6-13-7)3-4-16(2)11(18)8-5-10(17)15-12(19)14-8/h5-6H,3-4H2,1-2H3,(H2,14,15,17,19)
• InChIKey: HTVUFKVUXUBXNJ-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]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.814409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65205455
• LogD (pH = 7.4): -0.6677434
• Log P: -0.6515183
• 摩尔折射率: 73.9522 cm^3
• 极化性: 27.409489 Å^3
• 极化表面积: 91.4 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: 2
• Log P: -0.93
• LOG S: -1.86
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4