N-methyl-2,6-dioxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 569982
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C13H16N4O3S/c1-7(2)11-14-8(6-21-11)5-17(3)12(19)9-4-10(18)16-13(20)15-9/h4,6-7H,5H2,1-3H3,(H2,15,16,18,20)
• InChIKey: CYDWSWIFLPFPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2,6-dioxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.813581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2432668
• LogD (pH = 7.4): 0.2278109
• Log P: 0.24406967
• 摩尔折射率: 77.8311 cm^3
• 极化性: 29.230965 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: -0.21
• LOG S: -2.58
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4