6-cyclopentyl-N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 719820
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: c12nc(nc(c1cnn2C)NCC1(N(CC)C)CCCCC1)C1CCCC1
• Canonical SMILES: CCN(C1(CCCCC1)CNc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C21H34N6/c1-4-26(2)21(12-8-5-9-13-21)15-22-19-17-14-23-27(3)20(17)25-18(24-19)16-10-6-7-11-16/h14,16H,4-13,15H2,1-3H3,(H,22,24,25)
• InChIKey: IKYHFFJRVKNARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.237816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35104904
• LogD (pH = 7.4): 1.3636867
• Log P: 3.9376204
• 摩尔折射率: 123.3104 cm^3
• 极化性: 42.70859 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 4.01
• LOG S: -5.26
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6