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

• ChemBase编号: 545919
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12c(N3CC(C(=O)c4cc(Cl)ccc4)CCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C19H20ClN5O/c1-12-22-18-16(10-21-24(18)2)19(23-12)25-8-4-6-14(11-25)17(26)13-5-3-7-15(20)9-13/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3
• InChIKey: XNSSUFDKBDRIIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.115578
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4496765
• LogD (pH = 7.4): 3.5731833
• Log P: 3.5750117
• 摩尔折射率: 114.1223 cm^3
• 极化性: 38.69394 Å^3
• 极化表面积: 63.91 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: 2.05
• LOG S: -3.65
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3