(2R,6S)-2,6-dimethyl-4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 749811
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c12c(N3C[C@@H](O[C@@H](C3)C)C)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2C[C@H](C)O[C@@H](C2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H23N5O/c1-5-6-13-17-14-12(7-16-19(14)4)15(18-13)20-8-10(2)21-11(3)9-20/h7,10-11H,5-6,8-9H2,1-4H3/t10-,11+
• InChIKey: FUSQUFOMQVQNBP-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}morpholine
• 别名: 4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6817594
• LogD (pH = 7.4): 2.771755
• Log P: 2.7730334
• 摩尔折射率: 94.4125 cm^3
• 极化性: 31.55079 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.1
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3