N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 619878
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n12c(C(=O)NCCn3c(=O)nc(cc3C)C)cccc1ccn2
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C16H17N5O2/c1-11-10-12(2)20(16(23)19-11)9-8-17-15(22)14-5-3-4-13-6-7-18-21(13)14/h3-7,10H,8-9H2,1-2H3,(H,17,22)
• InChIKey: RRDODNIWUWFCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.672739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3613378
• LogD (pH = 7.4): 0.36139226
• Log P: 0.36139297
• 摩尔折射率: 98.1326 cm^3
• 极化性: 32.49963 Å^3
• 极化表面积: 79.07 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: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.77
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 4