N-[(3-chlorophenyl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 850228
• 分子式: C18H15ClN6
• 平均质量: 350.8049
• 单一同位素质量: 350.10467219
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(Cl)ccc1)c1ccncc1
• Canonical SMILES: Clc1cccc(c1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H15ClN6/c1-25-18-15(11-22-25)17(21-10-12-3-2-4-14(19)9-12)23-16(24-18)13-5-7-20-8-6-13/h2-9,11H,10H2,1H3,(H,21,23,24)
• InChIKey: FPLOGGNYEAMDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(3-chlorobenzyl)-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.527645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4271367
• LogD (pH = 7.4): 3.4292102
• Log P: 3.4292367
• 摩尔折射率: 121.0849 cm^3
• 极化性: 37.761944 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.06
• LOG S: -4.32
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4