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

• ChemBase编号: 407443
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: C(=O)(NC(Cn1nccc1)c1ccccc1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C21H18N6O/c28-21(18-13-23-20(24-14-18)17-7-10-22-11-8-17)26-19(15-27-12-4-9-25-27)16-5-2-1-3-6-16/h1-14,19H,15H2,(H,26,28)
• InChIKey: PLWPRLOIPFIGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.197744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.099478
• LogD (pH = 7.4): 2.1015337
• Log P: 2.1015606
• 摩尔折射率: 127.2268 cm^3
• 极化性: 40.43264 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.72
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6