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

• ChemBase编号: 715330
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C20H30N6/c1-14-7-5-6-10-26(14)16-12-25(13-16)20-17-11-21-24(2)19(17)22-18(23-20)15-8-3-4-9-15/h11,14-16H,3-10,12-13H2,1-2H3
• InChIKey: HZWZOQMULWSMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}azetidin-3-yl)-2-methylpiperidine
• IUPAC传统名: 1-(1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}azetidin-3-yl)-2-methylpiperidine
• 别名: 6-cyclopentyl-1-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-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): 1.066647
• LogD (pH = 7.4): 2.8578517
• Log P: 3.8249617
• 摩尔折射率: 116.1548 cm^3
• 极化性: 40.13384 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: 2.23
• LOG S: -4.65
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3