N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 836669
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n12c(C(=O)NCCc3nc(nc(c3)O)C)cccc1ccn2
• Canonical SMILES: Oc1cc(CCNC(=O)c2cccc3n2ncc3)nc(n1)C
• InChI: InChI=1S/C15H15N5O2/c1-10-18-11(9-14(21)19-10)5-7-16-15(22)13-4-2-3-12-6-8-17-20(12)13/h2-4,6,8-9H,5,7H2,1H3,(H,16,22)(H,18,19,21)
• InChIKey: IOXCDPQKWMIUMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.007839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5176016
• LogD (pH = 7.4): 1.5176584
• Log P: 1.5176697
• 摩尔折射率: 92.2034 cm^3
• 极化性: 30.664228 Å^3
• 极化表面积: 92.41 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: 2
• Log P: -0.73
• LOG S: -2.06
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 4