2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 684222
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)CN1C(=O)CCNC1=O)C)C
• InChI: InChI=1S/C13H18N4O3S/c1-8-7-21-12(15-8)9(2)16(3)11(19)6-17-10(18)4-5-14-13(17)20/h7,9H,4-6H2,1-3H3,(H,14,20)
• InChIKey: VULYHZBINWUTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.11
• 极化表面积: 82.61 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.015304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71469855
• LogD (pH = 7.4): -0.7145747
• Log P: -0.7145721
• 摩尔折射率: 76.5758 cm^3
• 极化性: 29.4819 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4