N-cyclopropyl-1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 842211
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NC1CC1)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CCc1ccccc1)nc2NC1CC1
• InChI: InChI=1S/C17H19N5/c1-22-17-14(11-18-22)16(19-13-8-9-13)20-15(21-17)10-7-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,19,20,21)
• InChIKey: HOYVPBYGHFLKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-cyclopropyl-1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-cyclopropyl-1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.655384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0440962
• LogD (pH = 7.4): 3.1895633
• Log P: 3.1917756
• 摩尔折射率: 99.5718 cm^3
• 极化性: 33.010986 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.79
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5