4-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 832022
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)c1nc(N)nc2c1cn[nH]2)c1ccccc1
• InChI: InChI=1S/C21H27N7/c1-27-13-16(15-5-3-2-4-6-15)11-21(14-27)7-9-28(10-8-21)19-17-12-23-26-18(17)24-20(22)25-19/h2-6,12,16H,7-11,13-14H2,1H3,(H3,22,23,24,25,26)
• InChIKey: FVAQNKBSSZJGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC传统名: 4-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• 别名: 4-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

理论计算性质

JChem

• Acid pKa: 5.569631
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3982483
• LogD (pH = 7.4): 0.007192764
• Log P: 1.3414344
• 摩尔折射率: 114.1817 cm^3
• 极化性: 42.467422 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.07
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2