N-[(6-chloropyridin-3-yl)methyl]-N,1-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 370604
• 分子式: C16H19ClN6
• 平均质量: 330.81526
• 单一同位素质量: 330.13597232
• SMILES: c12c(nc(nc1N(Cc1cnc(Cl)cc1)C)C(C)C)n(nc2)C
• Canonical SMILES: Clc1ccc(cn1)CN(c1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C16H19ClN6/c1-10(2)14-20-15(12-8-19-23(4)16(12)21-14)22(3)9-11-5-6-13(17)18-7-11/h5-8,10H,9H2,1-4H3
• InChIKey: WZYSDPPRSXQJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N,1-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-6-isopropyl-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(6-chloro-3-pyridinyl)methyl]-6-isopropyl-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6366909
• LogD (pH = 7.4): 3.7097042
• Log P: 3.7107198
• 摩尔折射率: 104.7957 cm^3
• 极化性: 34.84534 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.79
• LOG S: -3.14
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4