N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3,6-tetramethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 571320
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12c(c(C(=O)N(C(c3nc(sc3C)C)C)C)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)c1cc(C)nc2c1c(C)nn2C)C)C
• InChI: InChI=1S/C18H23N5OS/c1-9-8-14(15-10(2)21-23(7)17(15)19-9)18(24)22(6)11(3)16-12(4)25-13(5)20-16/h8,11H,1-7H3
• InChIKey: RXUPFPSREQBFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3,6-tetramethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3,6-tetramethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.929523
• LogD (pH = 7.4): 1.9328907
• Log P: 1.9329337
• 摩尔折射率: 110.4293 cm^3
• 极化性: 37.635063 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3