3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 322808
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c12n(ncc1CN1Cc3c([nH]cn3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H18N6/c1-10-5-11(2)21-15(19-10)12(6-18-21)7-20-4-3-13-14(8-20)17-9-16-13/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
• InChIKey: SXEDSCWWRGBDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine
• 别名: 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3207127
• LogD (pH = 7.4): 0.1451154
• Log P: 0.34396404
• 摩尔折射率: 92.4002 cm^3
• 极化性: 30.402512 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -1.67
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 2