2-[1-(butan-2-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-6-methylpyridine

• ChemBase编号: 576454
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c12c([nH]c(n1)c1nc(ccc1)C)c(nn2C(CC)C)C
• Canonical SMILES: CCC(n1nc(c2c1nc([nH]2)c1cccc(n1)C)C)C
• InChI: InChI=1S/C15H19N5/c1-5-10(3)20-15-13(11(4)19-20)17-14(18-15)12-8-6-7-9(2)16-12/h6-8,10H,5H2,1-4H3,(H,17,18)
• InChIKey: RREQYOWZGVKDKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(butan-2-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-6-methylpyridine
• IUPAC传统名: 2-methyl-6-[3-methyl-1-(sec-butyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine
• 别名: 1-sec-butyl-3-methyl-5-(6-methyl-2-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.18793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.449051
• LogD (pH = 7.4): 2.392992
• Log P: 2.4499707
• 摩尔折射率: 99.5211 cm^3
• 极化性: 30.98851 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3