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

• ChemBase编号: 765445
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Cn1c(=O)[nH]c(=O)c(c1)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C)C
• InChI: InChI=1S/C15H20N4O3S/c1-8-6-19(15(22)17-14(8)21)7-12(20)18(5)9(2)13-10(3)23-11(4)16-13/h6,9H,7H2,1-5H3,(H,17,21,22)
• InChIKey: HEKBXWLKKLQZQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)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): 0.68145764
• LogD (pH = 7.4): 0.68364084
• Log P: 0.684756
• 摩尔折射率: 86.213 cm^3
• 极化性: 32.803406 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 0.3
• LOG S: -3.22
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4