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

• ChemBase编号: 350294
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: c12c(c(nc(n1)CCC)NCc1cc(ncn1)O)cnn2C
• Canonical SMILES: CCCc1nc(NCc2ncnc(c2)O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H17N7O/c1-3-4-11-19-13(10-7-18-21(2)14(10)20-11)15-6-9-5-12(22)17-8-16-9/h5,7-8H,3-4,6H2,1-2H3,(H,15,19,20)(H,16,17,22)
• InChIKey: DXJCSGCMWNKDEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.683329
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6864233
• LogD (pH = 7.4): 1.8150527
• Log P: 1.816993
• 摩尔折射率: 95.3147 cm^3
• 极化性: 30.81134 Å^3
• 极化表面积: 101.64 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: 6
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.32
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 5