4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 557564
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C19H32N6/c1-8-14-12-24(9-10-25(14)13(2)3)17-15-11-20-23(7)16(15)21-18(22-17)19(4,5)6/h11,13-14H,8-10,12H2,1-7H3
• InChIKey: BMRIQDSCSLECCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-2-ethyl-1-isopropylpiperazine
• 别名: 6-tert-butyl-4-(3-ethyl-4-isopropyl-1-piperazinyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4261409
• LogD (pH = 7.4): 3.1861374
• Log P: 4.442296
• 摩尔折射率: 115.1352 cm^3
• 极化性: 39.753128 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.79
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4