N-methyl-1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 623415
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C17H19N7O/c1-18-17(25)12-5-7-24(10-12)16-13-9-20-23(2)15(13)21-14(22-16)11-4-3-6-19-8-11/h3-4,6,8-9,12H,5,7,10H2,1-2H3,(H,18,25)
• InChIKey: BUGHYGIOPFRNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide
• 别名: N-methyl-1-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.442638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0041814
• LogD (pH = 7.4): 1.0122707
• Log P: 1.012375
• 摩尔折射率: 116.2481 cm^3
• 极化性: 36.002987 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.16
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3