2-ethyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrimidine-5-carboxamide

• ChemBase编号: 365824
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n12c(c(cn1)CNC(=O)c1cnc(nc1)CC)cccc2
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C15H15N5O/c1-2-14-16-8-12(9-17-14)15(21)18-7-11-10-19-20-6-4-3-5-13(11)20/h3-6,8-10H,2,7H2,1H3,(H,18,21)
• InChIKey: XOWPYUYCWCFDAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.045167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.594127
• LogD (pH = 7.4): 1.5941949
• Log P: 1.5941967
• 摩尔折射率: 90.4812 cm^3
• 极化性: 30.03478 Å^3
• 极化表面积: 72.18 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: 1.21
• LOG S: -2.29
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4