1,3,6-trimethyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 478726
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(c(nc(n2)C)NCCN2CC(c3c(C)cccc3)CC2)c(nn1C)C
• Canonical SMILES: Cc1nc(NCCN2CCC(C2)c2ccccc2C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C21H28N6/c1-14-7-5-6-8-18(14)17-9-11-27(13-17)12-10-22-20-19-15(2)25-26(4)21(19)24-16(3)23-20/h5-8,17H,9-13H2,1-4H3,(H,22,23,24)
• InChIKey: CWJAPUXFSWFDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3,6-trimethyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3,6-trimethyl-N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.587301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21696289
• LogD (pH = 7.4): 1.3595682
• Log P: 3.1441588
• 摩尔折射率: 122.7971 cm^3
• 极化性: 41.75127 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.51
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5