6-cyclopentyl-1-methyl-N-[2-(oxolan-3-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 454901
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12nc(nc(c1cnn2C)NCCC1COCC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCC1CCOC1)C1CCCC1
• InChI: InChI=1S/C17H25N5O/c1-22-17-14(10-19-22)16(18-8-6-12-7-9-23-11-12)20-15(21-17)13-4-2-3-5-13/h10,12-13H,2-9,11H2,1H3,(H,18,20,21)
• InChIKey: MFRRBWWYVOTMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[2-(oxolan-3-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[2-(oxolan-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[2-(tetrahydro-3-furanyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.512869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4276996
• LogD (pH = 7.4): 2.4278235
• Log P: 2.427825
• 摩尔折射率: 102.9324 cm^3
• 极化性: 34.5046 Å^3
• 极化表面积: 64.86 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: 1.97
• LOG S: -3.18
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5