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

• ChemBase编号: 671437
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c12c(sc(c1C)C(=O)NCc1n(cnn1)CCC)ncn(c2=O)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C15H18N6O2S/c1-4-5-21-8-18-19-10(21)6-16-13(22)12-9(2)11-14(24-12)17-7-20(3)15(11)23/h7-8H,4-6H2,1-3H3,(H,16,22)
• InChIKey: CDLVTINSLZDZIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4394655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43660673
• LogD (pH = 7.4): 0.436755
• Log P: 0.43675727
• 摩尔折射率: 94.1421 cm^3
• 极化性: 33.06411 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: -0.65
• LOG S: -2.48
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5