3-[methyl({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl})amino]-1-phenylpropan-1-ol

• ChemBase编号: 764613
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(c(nc(n2)C)N(CCC(c2ccccc2)O)C)c(nn1C)C
• Canonical SMILES: Cc1nc(N(CCC(c2ccccc2)O)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C18H23N5O/c1-12-16-17(19-13(2)20-18(16)23(4)21-12)22(3)11-10-15(24)14-8-6-5-7-9-14/h5-9,15,24H,10-11H2,1-4H3
• InChIKey: DLTGXSNBLGYCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl})amino]-1-phenylpropan-1-ol
• IUPAC传统名: 3-[methyl({trimethylpyrazolo[3,4-d]pyrimidin-4-yl})amino]-1-phenylpropan-1-ol
• 别名: 3-[methyl(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.442725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4277208
• LogD (pH = 7.4): 2.5421426
• Log P: 2.5438163
• 摩尔折射率: 107.3045 cm^3
• 极化性: 36.188892 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.74
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5