3,5-dimethyl-2-({[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)pyridin-4-ol

• ChemBase编号: 694000
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12nc(nc(c1cnn2C)NCc1c(c(c(cn1)C)O)C)C(C)C
• Canonical SMILES: CC(c1nc(NCc2ncc(c(c2C)O)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H22N6O/c1-9(2)15-21-16(12-7-20-23(5)17(12)22-15)19-8-13-11(4)14(24)10(3)6-18-13/h6-7,9H,8H2,1-5H3,(H,18,24)(H,19,21,22)
• InChIKey: QZEGZUKGLKENNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-({[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)pyridin-4-ol
• IUPAC传统名: 2-[({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-3,5-dimethylpyridin-4-ol
• 别名: 2-{[(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-3,5-dimethyl-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.792707
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.085978
• LogD (pH = 7.4): 3.0864353
• Log P: 3.0866141
• 摩尔折射率: 106.2359 cm^3
• 极化性: 35.20697 Å^3
• 极化表面积: 88.75 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.99
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4