5-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 380797
• 分子式: C15H18N4O2S2
• 平均质量: 350.45902
• 单一同位素质量: 350.08711784
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C2)C(=O)CCc1nc(sc1)N
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C15H18N4O2S2/c1-17-14(21)12-6-9-7-19(5-4-11(9)23-12)13(20)3-2-10-8-22-15(16)18-10/h6,8H,2-5,7H2,1H3,(H2,16,18)(H,17,21)
• InChIKey: CEBPRVFIHNWQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.78409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9068845
• LogD (pH = 7.4): 0.9671746
• Log P: 0.96800387
• 摩尔折射率: 91.2222 cm^3
• 极化性: 33.813984 Å^3

Provided by Chembridge

• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.17