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

• ChemBase编号: 617977
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12c(nc(nc1N(CC1(COC1)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)CC1(C)COC1
• InChI: InChI=1S/C17H25N5O/c1-17(10-23-11-17)9-21(2)15-13-8-18-22(3)16(13)20-14(19-15)12-6-4-5-7-12/h8,12H,4-7,9-11H2,1-3H3
• InChIKey: ZGLQGMZCSHSXRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.89106
• LogD (pH = 7.4): 2.9582427
• Log P: 2.9591706
• 摩尔折射率: 102.0553 cm^3
• 极化性: 34.50439 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -4.68
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4