1,3,6-trimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 567285
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c12c(c(nn1C)C)c(C(=O)NCc1nc(sc1)N1CCCC1)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)NCc2csc(n2)N2CCCC2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C18H22N6OS/c1-11-8-14(15-12(2)22-23(3)16(15)20-11)17(25)19-9-13-10-26-18(21-13)24-6-4-5-7-24/h8,10H,4-7,9H2,1-3H3,(H,19,25)
• InChIKey: GGJWUYRFMOASAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: 1,3,6-trimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: 1,3,6-trimethyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.425744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5691527
• LogD (pH = 7.4): 1.5696528
• Log P: 1.5696592
• 摩尔折射率: 112.9846 cm^3
• 极化性: 38.217144 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.73
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4