6-cyclopentyl-1-methyl-N-[(1-propylpiperidin-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 431105
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(CCC1)CCC)C1CCCC1
• Canonical SMILES: CCCN1CCCC(C1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C20H32N6/c1-3-10-26-11-6-7-15(14-26)12-21-19-17-13-22-25(2)20(17)24-18(23-19)16-8-4-5-9-16/h13,15-16H,3-12,14H2,1-2H3,(H,21,23,24)
• InChIKey: VBHAQHQMBOVXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[(1-propylpiperidin-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[(1-propylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[(1-propyl-3-piperidinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.245691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08941554
• LogD (pH = 7.4): 1.1960596
• Log P: 3.436069
• 摩尔折射率: 119.0818 cm^3
• 极化性: 40.865128 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: 3.58
• LOG S: -3.85
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6