6-(methoxymethyl)-N,1-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 724809
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(nc(nc1N(CC1CN(c3ccccc3)CC1)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(CC2CCN(C2)c2ccccc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H26N6O/c1-24(12-15-9-10-26(13-15)16-7-5-4-6-8-16)19-17-11-21-25(2)20(17)23-18(22-19)14-27-3/h4-8,11,15H,9-10,12-14H2,1-3H3
• InChIKey: FMJCJTGQIBUAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N,1-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N,1-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N,1-dimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8771625
• LogD (pH = 7.4): 3.0273573
• Log P: 3.029647
• 摩尔折射率: 119.7937 cm^3
• 极化性: 40.51825 Å^3
• 极化表面积: 59.31 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6