6-(methoxymethyl)-1-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 542964
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(c(nc(n1)COC)NCc1cc(CN3CCCC3)ccc1)cnn2C
• Canonical SMILES: COCc1nc(NCc2cccc(c2)CN2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H26N6O/c1-25-20-17(12-22-25)19(23-18(24-20)14-27-2)21-11-15-6-5-7-16(10-15)13-26-8-3-4-9-26/h5-7,10,12H,3-4,8-9,11,13-14H2,1-2H3,(H,21,23,24)
• InChIKey: FADWMLHNHGZLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-1-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-1-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-1-methyl-N-[3-(1-pyrrolidinylmethyl)benzyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.302893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0696759
• LogD (pH = 7.4): 0.46093935
• Log P: 2.3329606
• 摩尔折射率: 120.1874 cm^3
• 极化性: 40.897823 Å^3
• 极化表面积: 68.1 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.27
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7