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

• ChemBase编号: 629962
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1cc(=O)n(c(=O)n1C)C)C)C
• InChI: InChI=1S/C14H18N4O3S/c1-8-7-22-12(15-8)9(2)16(3)13(20)10-6-11(19)18(5)14(21)17(10)4/h6-7,9H,1-5H3
• InChIKey: YPWRDKNHJLOJMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.016537355
• LogD (pH = 7.4): 0.016662316
• Log P: 0.016663909
• 摩尔折射率: 82.917 cm^3
• 极化性: 31.054363 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: 1.31
• LOG S: -2.67
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 3