4-(4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carbonyl)morpholine

• ChemBase编号: 379049
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: c12c(nc(nc1N1CCN(C(=O)N3CCOCC3)CC1)C(C)(C)C)n(nc2)C
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C19H29N7O2/c1-19(2,3)17-21-15-14(13-20-23(15)4)16(22-17)24-5-7-25(8-6-24)18(27)26-9-11-28-12-10-26/h13H,5-12H2,1-4H3
• InChIKey: WJFVRRXJYOZDCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carbonyl)morpholine
• IUPAC传统名: 4-(4-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carbonyl)morpholine
• 别名: 6-tert-butyl-1-methyl-4-[4-(4-morpholinylcarbonyl)-1-piperazinyl]-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): 1.9495546
• LogD (pH = 7.4): 1.9988155
• Log P: 1.9994813
• 摩尔折射率: 118.8408 cm^3
• 极化性: 40.564953 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.98
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 2