1-methyl-6-(pyridin-3-yl)-N-[4-(pyrrolidin-1-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 380846
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12nc(nc(c1cnn2C)NCCCCN1CCCC1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCCN1CCCC1)c1cccnc1
• InChI: InChI=1S/C19H25N7/c1-25-19-16(14-22-25)18(21-9-2-3-10-26-11-4-5-12-26)23-17(24-19)15-7-6-8-20-13-15/h6-8,13-14H,2-5,9-12H2,1H3,(H,21,23,24)
• InChIKey: WKKZPOQBUAXVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(pyridin-3-yl)-N-[4-(pyrrolidin-1-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-6-(pyridin-3-yl)-N-[4-(pyrrolidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-(3-pyridinyl)-N-[4-(1-pyrrolidinyl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.272133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5285515
• LogD (pH = 7.4): -0.49205887
• Log P: 2.0637476
• 摩尔折射率: 126.7376 cm^3
• 极化性: 40.00885 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.93
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7