2-methoxy-5-[1-(3-methylbutan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine

• ChemBase编号: 318316
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c12nc([nH]c2cnn1C(C(C)C)C)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1[nH]c2c(n1)n(nc2)C(C(C)C)C
• InChI: InChI=1S/C15H19N5O/c1-9(2)10(3)20-15-12(8-17-20)18-14(19-15)11-5-6-13(21-4)16-7-11/h5-10H,1-4H3,(H,18,19)
• InChIKey: VAZPFRHARPTYFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[1-(3-methylbutan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine
• IUPAC传统名: 2-methoxy-5-[1-(3-methylbutan-2-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine
• 别名: 1-(1,2-dimethylpropyl)-5-(6-methoxy-3-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.1403055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5829594
• LogD (pH = 7.4): 2.5960197
• Log P: 2.6031392
• 摩尔折射率: 101.9584 cm^3
• 极化性: 31.805399 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.42
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4