6-cyclopentyl-N-(2-hydroxy-3-methoxypropyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 697662
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12c(nc(nc1N(CC(O)COC)C)C1CCCC1)n(nc2)C
• Canonical SMILES: COCC(CN(c1nc(nc2c1cnn2C)C1CCCC1)C)O
• InChI: InChI=1S/C16H25N5O2/c1-20(9-12(22)10-23-3)15-13-8-17-21(2)16(13)19-14(18-15)11-6-4-5-7-11/h8,11-12,22H,4-7,9-10H2,1-3H3
• InChIKey: CODPRXCKRJKXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-(2-hydroxy-3-methoxypropyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-(2-hydroxy-3-methoxypropyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)(methyl)amino]-3-methoxy-2-propanol

理论计算性质

JChem

• Acid pKa: 14.08283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9154543
• LogD (pH = 7.4): 1.9799141
• Log P: 1.9808018
• 摩尔折射率: 100.8797 cm^3
• 极化性: 34.024837 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.08
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6