6-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 845454
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12c(c(C(=O)NCC3CN(CC3)C)cc(n2)C)cnn1C(C)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cc(C)nc2c1cnn2C(C)C
• InChI: InChI=1S/C17H25N5O/c1-11(2)22-16-15(9-19-22)14(7-12(3)20-16)17(23)18-8-13-5-6-21(4)10-13/h7,9,11,13H,5-6,8,10H2,1-4H3,(H,18,23)
• InChIKey: BYIQIZQUCPHFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: 1-isopropyl-6-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: 1-isopropyl-6-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.673058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5657823
• LogD (pH = 7.4): -0.97059363
• Log P: 0.63323784
• 摩尔折射率: 102.3881 cm^3
• 极化性: 34.976456 Å^3
• 极化表面积: 63.05 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: 1.21
• LOG S: -2.53
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4