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

• ChemBase编号: 828711
• 分子式: C13H11N5O2
• 平均质量: 269.25874
• 单一同位素质量: 269.09127462
• SMILES: n12c(C(=O)NCc3cc(ncn3)O)cccc1ccn2
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C13H11N5O2/c19-12-6-9(15-8-16-12)7-14-13(20)11-3-1-2-10-4-5-17-18(10)11/h1-6,8H,7H2,(H,14,20)(H,15,16,19)
• InChIKey: BTNZNOTUHNYYKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67077065
• LogD (pH = 7.4): 0.67080426
• Log P: 0.6708273
• 摩尔折射率: 82.8796 cm^3
• 极化性: 27.067192 Å^3
• 极化表面积: 92.41 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: 2
• Log P: -0.94
• LOG S: -1.67
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3