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

• ChemBase编号: 781937
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(nc(nc1N(CCCC1OCCC1)C)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N(CCCC2CCCO2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H25N5O/c1-4-14-18-15(13-11-17-21(3)16(13)19-14)20(2)9-5-7-12-8-6-10-22-12/h11-12H,4-10H2,1-3H3
• InChIKey: NRQIZMWAVUCZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,1-dimethyl-N-[3-(oxolan-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N,1-dimethyl-N-[3-(oxolan-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N,1-dimethyl-N-[3-(tetrahydro-2-furanyl)propyl]-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): 2.5731459
• LogD (pH = 7.4): 2.688031
• Log P: 2.6897137
• 摩尔折射率: 99.6641 cm^3
• 极化性: 33.390743 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.33
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6