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

• ChemBase编号: 401371
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)c1cc(=O)n(c(=O)n1C)C)C)C
• InChI: InChI=1S/C15H20N4O3S/c1-8(13-9(2)23-10(3)16-13)17(4)14(21)11-7-12(20)19(6)15(22)18(11)5/h7-8H,1-6H3
• InChIKey: XESMYZJRPIKWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65924144
• LogD (pH = 7.4): 0.6624832
• Log P: 0.6625247
• 摩尔折射率: 87.9733 cm^3
• 极化性: 32.803406 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.35
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 3