N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 765638
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: n1(c2c(C(NC(=O)c3cnc(nc3)c3cnccc3)C)cccc2)nccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C21H18N6O/c1-15(18-7-2-3-8-19(18)27-11-5-10-25-27)26-21(28)17-13-23-20(24-14-17)16-6-4-9-22-12-16/h2-15H,1H3,(H,26,28)
• InChIKey: KNDHENCACJATCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.156804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2998164
• LogD (pH = 7.4): 2.3080857
• Log P: 2.308193
• 摩尔折射率: 117.3447 cm^3
• 极化性: 41.114285 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: 2.36
• LOG S: -3.92
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5