3-(4-chlorophenyl)-1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 461222
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: c12c(N3CC(c4ccc(cc4)Cl)CCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C18H20ClN5/c1-12-21-17-16(10-20-23(17)2)18(22-12)24-9-3-4-14(11-24)13-5-7-15(19)8-6-13/h5-8,10,14H,3-4,9,11H2,1-2H3
• InChIKey: AMMGNSHEYZORMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(4-chlorophenyl)-1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidine
• 别名: 4-[3-(4-chlorophenyl)piperidin-1-yl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9203556
• LogD (pH = 7.4): 4.070676
• Log P: 4.0729756
• 摩尔折射率: 108.7859 cm^3
• 极化性: 36.70717 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -6.05
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2