5-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 850021
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12c([nH]nc2CCN(c2nc(c3c(O)cccc3)nc(c2)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H20N6O2/c1-11-9-16(22-18(21-11)12-5-3-4-6-15(12)26)25-8-7-14-13(10-25)17(24-23-14)19(27)20-2/h3-6,9,26H,7-8,10H2,1-2H3,(H,20,27)(H,23,24)
• InChIKey: URVBRJDRMCGBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.340228
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8883219
• LogD (pH = 7.4): 1.8088343
• Log P: 2.030984
• 摩尔折射率: 114.3323 cm^3
• 极化性: 38.12954 Å^3
• 极化表面积: 107.03 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: 5
• 质子供体: 3
• Log P: 0.77
• LOG S: -1.96
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 3