N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 440978
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: C(=O)(NC(Cn1cncc1)c1ccccc1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C21H18N6O/c28-21(18-12-24-20(25-13-18)17-7-4-8-22-11-17)26-19(14-27-10-9-23-15-27)16-5-2-1-3-6-16/h1-13,15,19H,14H2,(H,26,28)
• InChIKey: FJHPXQHQKKUNGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.154731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1521593
• LogD (pH = 7.4): 1.7346121
• Log P: 1.8086311
• 摩尔折射率: 116.1749 cm^3
• 极化性: 40.44022 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: 1.66
• LOG S: -3.32
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6