3-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(4-methylphenyl)propan-1-ol

• ChemBase编号: 642526
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12c(c(nc(n1)CCC)NC(c1ccc(cc1)C)CCO)cnn2C
• Canonical SMILES: OCCC(c1ccc(cc1)C)Nc1nc(CCC)nc2c1cnn2C
• InChI: InChI=1S/C19H25N5O/c1-4-5-17-22-18(15-12-20-24(3)19(15)23-17)21-16(10-11-25)14-8-6-13(2)7-9-14/h6-9,12,16,25H,4-5,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: GVNGFJNHIYFDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(4-methylphenyl)propan-1-ol
• IUPAC传统名: 3-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(4-methylphenyl)propan-1-ol
• 别名: 3-(4-methylphenyl)-3-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.864924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1398377
• LogD (pH = 7.4): 3.264466
• Log P: 3.266313
• 摩尔折射率: 112.7473 cm^3
• 极化性: 38.035652 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.64
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7