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

• ChemBase编号: 757353
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(Cc1nc(sc1)C(C)C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C15H20N4O3S/c1-9(2)13-17-11(8-23-13)7-18(3)12(20)5-10-6-16-15(22)19(4)14(10)21/h6,8-9H,5,7H2,1-4H3,(H,16,22)
• InChIKey: QHMJJEUQIQVZIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.55802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35939837
• LogD (pH = 7.4): 0.35969085
• Log P: 0.35999662
• 摩尔折射率: 86.046 cm^3
• 极化性: 32.87984 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: 0.91
• LOG S: -2.43
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5