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

• ChemBase编号: 361451
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: c12c(sc(c1C)C(=O)NCC(n1ncnc1)C)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)NCC(n1cncn1)C
• InChI: InChI=1S/C14H16N6O2S/c1-8(20-6-15-5-18-20)4-16-12(21)11-9(2)10-13(23-11)17-7-19(3)14(10)22/h5-8H,4H2,1-3H3,(H,16,21)
• InChIKey: KXZFHELKXXKCMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5744104
• LogD (pH = 7.4): 0.5746658
• Log P: 0.57466924
• 摩尔折射率: 99.4475 cm^3
• 极化性: 31.30997 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.81
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 4