methyl 1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]azetidine-3-carboxylate

• ChemBase编号: 642661
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1CC(C1)C(=O)OC
• Canonical SMILES: COC(=O)C1CN(C1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C14H19N5O2/c1-8(2)11-16-12-10(5-15-18(12)3)13(17-11)19-6-9(7-19)14(20)21-4/h5,8-9H,6-7H2,1-4H3
• InChIKey: LDGJYPKDFMGWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]azetidine-3-carboxylate
• IUPAC传统名: methyl 1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}azetidine-3-carboxylate
• 别名: methyl 1-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-azetidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9562694
• LogD (pH = 7.4): 1.9563432
• Log P: 1.9563441
• 摩尔折射率: 90.1149 cm^3
• 极化性: 29.81033 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.36
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4