1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-methylphenoxy)azetidine

• ChemBase编号: 603605
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c12c(N3CC(C3)Oc3c(C)cccc3)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2CC(C2)Oc2ccccc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N5O/c1-11-6-4-5-7-15(11)23-13-9-22(10-13)17-14-8-18-21(3)16(14)19-12(2)20-17/h4-8,13H,9-10H2,1-3H3
• InChIKey: YKEDHUXKMJNNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-methylphenoxy)azetidine
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(2-methylphenoxy)azetidine
• 别名: 1,6-dimethyl-4-[3-(2-methylphenoxy)-1-azetidinyl]-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): 3.021537
• LogD (pH = 7.4): 3.1589923
• Log P: 3.1610618
• 摩尔折射率: 100.5671 cm^3
• 极化性: 33.68465 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: 1.01
• LOG S: -2.32
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3