1,3,6-trimethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 702184
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12c(c(nc(n2)C)NC(c2cc(c(c(c2)OC)OC)OC)C)c(nn1C)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(Nc1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C19H25N5O3/c1-10(13-8-14(25-5)17(27-7)15(9-13)26-6)20-18-16-11(2)23-24(4)19(16)22-12(3)21-18/h8-10H,1-7H3,(H,20,21,22)
• InChIKey: CZXPQJDCMOBYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3,6-trimethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3,6-trimethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.06948
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2781634
• LogD (pH = 7.4): 2.2784424
• Log P: 2.278446
• 摩尔折射率: 116.0502 cm^3
• 极化性: 39.45626 Å^3
• 极化表面积: 83.32 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: 2.09
• LOG S: -3.69
• 极化表面积: 83.32 Å^2
• 可自由旋转的化学键: 6