N4-[(1-phenylcyclopentyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase编号: 556831
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1c2c(c(nc1N)NCC1(c3ccccc3)CCCC1)cn[nH]2
• Canonical SMILES: Nc1nc(NCC2(CCCC2)c2ccccc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C17H20N6/c18-16-21-14(13-10-20-23-15(13)22-16)19-11-17(8-4-5-9-17)12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H4,18,19,20,21,22,23)
• InChIKey: DSRKKIGPAUJJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-phenylcyclopentyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC传统名: N4-[(1-phenylcyclopentyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• 别名: N~4~-[(1-phenylcyclopentyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 8.954639
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8342001
• LogD (pH = 7.4): 2.8258116
• Log P: 2.8388746
• 摩尔折射率: 93.4808 cm^3
• 极化性: 34.299614 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.46
• LOG S: -5.26
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4