3-{1-methyl-4-[4-(pyrrolidin-1-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 489753
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c12c(nc(nc1N1CCC(N3CCCC3)CC1)c1cnccc1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCC(CC1)N1CCCC1)c1cccnc1
• InChI: InChI=1S/C20H25N7/c1-25-19-17(14-22-25)20(24-18(23-19)15-5-4-8-21-13-15)27-11-6-16(7-12-27)26-9-2-3-10-26/h4-5,8,13-14,16H,2-3,6-7,9-12H2,1H3
• InChIKey: XFZGIHVHCOOKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-methyl-4-[4-(pyrrolidin-1-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 3-{1-methyl-4-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 1-methyl-6-(3-pyridinyl)-4-[4-(1-pyrrolidinyl)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3928343
• LogD (pH = 7.4): -0.27815744
• Log P: 2.1942358
• 摩尔折射率: 128.8944 cm^3
• 极化性: 41.119717 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 1.31
• LOG S: -1.96
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3