N3-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase编号: 789333
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NCCCNc1cnccc1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCNc1cccnc1)C(C)(C)C
• InChI: InChI=1S/C18H25N7/c1-18(2,3)17-23-15(14-12-22-25(4)16(14)24-17)21-10-6-9-20-13-7-5-8-19-11-13/h5,7-8,11-12,20H,6,9-10H2,1-4H3,(H,21,23,24)
• InChIKey: CYVJQZXWBZZVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC传统名: N3-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• 别名: (6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)[3-(3-pyridinylamino)propyl]amine

理论计算性质

JChem

• Acid pKa: 19.435516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1832614
• LogD (pH = 7.4): 2.489373
• Log P: 2.4958093
• 摩尔折射率: 113.7314 cm^3
• 极化性: 37.737553 Å^3
• 极化表面积: 80.55 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.67
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7