5-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 817945
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c12c(N3Cc4c(sc(c4)C(=O)N(C)C)CC3)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2CCc3c(C2)cc(s3)C(=O)N(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H20N6OS/c1-10-19-15-12(8-18-22(15)4)16(20-10)23-6-5-13-11(9-23)7-14(25-13)17(24)21(2)3/h7-8H,5-6,9H2,1-4H3
• InChIKey: HQPPTZOENARITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.126712
• LogD (pH = 7.4): 2.2646182
• Log P: 2.2666953
• 摩尔折射率: 110.8509 cm^3
• 极化性: 36.3814 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.22
• LOG S: -3.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2