N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 782530
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(c(nc(n1)C)NC(c1cc(c(cc1)OC)OC)(C)C)cnn2C
• Canonical SMILES: COc1cc(ccc1OC)C(Nc1nc(C)nc2c1cnn2C)(C)C
• InChI: InChI=1S/C18H23N5O2/c1-11-20-16(13-10-19-23(4)17(13)21-11)22-18(2,3)12-7-8-14(24-5)15(9-12)25-6/h7-10H,1-6H3,(H,20,21,22)
• InChIKey: DGAYZJWMOZRVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(3,4-dimethoxyphenyl)-1-methylethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.60519
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2473097
• LogD (pH = 7.4): 2.4259088
• Log P: 2.428743
• 摩尔折射率: 109.6337 cm^3
• 极化性: 37.005665 Å^3
• 极化表面积: 74.09 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.63
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5