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

• ChemBase编号: 439822
• 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)NCCN1CC(CC1)c1ccccc1)cnn2C
• Canonical SMILES: COCc1nc(NCCN2CCC(C2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H26N6O/c1-25-20-17(12-22-25)19(23-18(24-20)14-27-2)21-9-11-26-10-8-16(13-26)15-6-4-3-5-7-15/h3-7,12,16H,8-11,13-14H2,1-2H3,(H,21,23,24)
• InChIKey: YEHXZMCDCOSRJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.175117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0897194
• LogD (pH = 7.4): 0.5387362
• Log P: 2.2140543
• 摩尔折射率: 119.6178 cm^3
• 极化性: 40.827057 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: 2.04
• LOG S: -2.61
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7