N-[1-(2,5-dimethoxyphenyl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 369680
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(c(nc(n1)COC)NC(c1c(ccc(c1)OC)OC)C)cnn2C
• Canonical SMILES: COCc1nc(NC(c2cc(OC)ccc2OC)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N5O3/c1-11(13-8-12(25-4)6-7-15(13)26-5)20-17-14-9-19-23(2)18(14)22-16(21-17)10-24-3/h6-9,11H,10H2,1-5H3,(H,20,21,22)
• InChIKey: GWPHNBCDGPTTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-dimethoxyphenyl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(2,5-dimethoxyphenyl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(2,5-dimethoxyphenyl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.575863
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0432272
• LogD (pH = 7.4): 2.04422
• Log P: 2.0442326
• 摩尔折射率: 111.4489 cm^3
• 极化性: 37.78437 Å^3
• 极化表面积: 83.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.44
• 极化表面积: 83.32 Å^2
• 可自由旋转的化学键: 7