3,5-dimethyl-4-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 768812
• 分子式: C15H17N5O2S2
• 平均质量: 363.45778
• 单一同位素质量: 363.08236681
• SMILES: c12c(sc(c1C)C(=O)NCc1c(nns1)C(C)C)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H17N5O2S2/c1-7(2)11-9(24-19-18-11)5-16-13(21)12-8(3)10-14(23-12)17-6-20(4)15(10)22/h6-7H,5H2,1-4H3,(H,16,21)
• InChIKey: FPBQQIIZGWPHHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.344507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4355485
• LogD (pH = 7.4): 2.4355745
• Log P: 2.4355755
• 摩尔折射率: 95.3498 cm^3
• 极化性: 34.08976 Å^3
• 极化表面积: 87.55 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: 0.72
• LOG S: -2.47
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4