2-methyl-1-{1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl}piperidine

• ChemBase编号: 766816
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C18H28N6/c1-12(2)16-20-17-15(9-19-22(17)4)18(21-16)23-10-14(11-23)24-8-6-5-7-13(24)3/h9,12-14H,5-8,10-11H2,1-4H3
• InChIKey: QZSDZZGDYGCNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-(1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}azetidin-3-yl)-2-methylpiperidine
• 别名: 6-isopropyl-1-methyl-4-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-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): 0.6958279
• LogD (pH = 7.4): 2.487013
• Log P: 3.4549174
• 摩尔折射率: 108.755 cm^3
• 极化性: 37.17896 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.97
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3