3,5-dimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 498398
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c12c(sc(c1C)C(=O)NC(c1ncnn1C)CC(C)C)ncn(c2=O)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1sc2c(c1C)c(=O)n(cn2)C)C
• InChI: InChI=1S/C17H22N6O2S/c1-9(2)6-11(14-18-7-20-23(14)5)21-15(24)13-10(3)12-16(26-13)19-8-22(4)17(12)25/h7-9,11H,6H2,1-5H3,(H,21,24)
• InChIKey: SMJTZIRAVSGLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 3,5-dimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.099006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.97682
• LogD (pH = 7.4): 1.9768788
• Log P: 1.9768873
• 摩尔折射率: 113.0468 cm^3
• 极化性: 36.70637 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.81
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5