6-cyclopentyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 487914
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12nc(nc(c1cnn2C)NCc1n[nH]c(c1)C1CC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1n[nH]c(c1)C1CC1)C1CCCC1
• InChI: InChI=1S/C18H23N7/c1-25-18-14(10-20-25)17(21-16(22-18)12-4-2-3-5-12)19-9-13-8-15(24-23-13)11-6-7-11/h8,10-12H,2-7,9H2,1H3,(H,23,24)(H,19,21,22)
• InChIKey: VBIPYNZURSTJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.070129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8373692
• LogD (pH = 7.4): 2.8375995
• Log P: 2.8376024
• 摩尔折射率: 109.7598 cm^3
• 极化性: 36.450443 Å^3

Provided by Chembridge

• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.79