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

• ChemBase编号: 672419
• 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)NCC2CN(Cc3c(C)cccc3)CC2)c(nn1C)C
• Canonical SMILES: Cc1nc(NCC2CCN(C2)Cc2ccccc2C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C21H28N6/c1-14-7-5-6-8-18(14)13-27-10-9-17(12-27)11-22-20-19-15(2)25-26(4)21(19)24-16(3)23-20/h5-8,17H,9-13H2,1-4H3,(H,22,23,24)
• InChIKey: KBPHRZFMMPPGQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.202791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43318915
• LogD (pH = 7.4): 0.9750005
• Log P: 3.043537
• 摩尔折射率: 122.8523 cm^3
• 极化性: 41.828167 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: 2.92
• LOG S: -3.34
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5