N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 332864
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c12c(c(nc(n1)c1ccncc1)NC(c1n(ncc1)C)COC)c(nn2C)C
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C19H22N8O/c1-12-16-18(22-14(11-28-4)15-7-10-21-26(15)2)23-17(13-5-8-20-9-6-13)24-19(16)27(3)25-12/h5-10,14H,11H2,1-4H3,(H,22,23,24)
• InChIKey: ZMGUOBYJIFOUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.772585
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2235208
• LogD (pH = 7.4): 1.2257469
• Log P: 1.2257754
• 摩尔折射率: 140.3662 cm^3
• 极化性: 40.60962 Å^3
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.91
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 6