N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 715622
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: n1n(cc(c1)CNC(=O)c1cnc(nc1)c1cnccc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C16H16N6O/c1-2-22-11-12(7-21-22)6-20-16(23)14-9-18-15(19-10-14)13-4-3-5-17-8-13/h3-5,7-11H,2,6H2,1H3,(H,20,23)
• InChIKey: HXXHHBLBPMFINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.968487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58751076
• LogD (pH = 7.4): 0.59579855
• Log P: 0.59590656
• 摩尔折射率: 108.2162 cm^3
• 极化性: 32.605114 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.83
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5