N2-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 513251
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NCCNc1nccc(c1)C)C(C)(C)C
• Canonical SMILES: Cc1ccnc(c1)NCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H25N7/c1-12-6-7-19-14(10-12)20-8-9-21-15-13-11-22-25(5)16(13)24-17(23-15)18(2,3)4/h6-7,10-11H,8-9H2,1-5H3,(H,19,20)(H,21,23,24)
• InChIKey: XQRWQAPYUOWCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: (6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl){2-[(4-methyl-2-pyridinyl)amino]ethyl}amine

理论计算性质

JChem

• Acid pKa: 18.59821
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.072853
• LogD (pH = 7.4): 3.2502604
• Log P: 3.548936
• 摩尔折射率: 114.2207 cm^3
• 极化性: 37.65888 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.94
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6