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

• ChemBase编号: 789749
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: n12c(C(=O)NCCc3nc(cc(n3)O)N)cccc1ccn2
• Canonical SMILES: Nc1nc(CCNC(=O)c2cccc3n2ncc3)nc(c1)O
• InChI: InChI=1S/C14H14N6O2/c15-11-8-13(21)19-12(18-11)5-6-16-14(22)10-3-1-2-9-4-7-17-20(9)10/h1-4,7-8H,5-6H2,(H,16,22)(H3,15,18,19,21)
• InChIKey: OPLUJPXKMRKUEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.07109
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1622232
• LogD (pH = 7.4): 1.1625901
• Log P: 1.162604
• 摩尔折射率: 92.6258 cm^3
• 极化性: 30.054338 Å^3
• 极化表面积: 118.43 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: 3
• Log P: -0.31
• LOG S: -2.42
• 极化表面积: 118.43 Å^2
• 可自由旋转的化学键: 4