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

• ChemBase编号: 715600
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: c1(sc2c(c1)CN(C(=O)Cc1sc(nc1C)C)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)N(C)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H21N3O2S2/c1-10-14(23-11(2)18-10)8-16(21)20-6-5-13-12(9-20)7-15(24-13)17(22)19(3)4/h7H,5-6,8-9H2,1-4H3
• InChIKey: VMPLGJNHBXYXDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4028654
• LogD (pH = 7.4): 1.4047219
• Log P: 1.4047456
• 摩尔折射率: 96.5843 cm^3
• 极化性: 36.158478 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3