2-(1H-imidazol-2-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide

• ChemBase编号: 442059
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: C(=O)(NC(c1c(nc(nc1)c1ccncc1)C)C)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C22H20N6O/c1-14-19(13-26-20(27-14)16-7-9-23-10-8-16)15(2)28-22(29)18-6-4-3-5-17(18)21-24-11-12-25-21/h3-13,15H,1-2H3,(H,24,25)(H,28,29)
• InChIKey: NMYNPVJKZNRMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.355176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.817342
• LogD (pH = 7.4): 2.3906367
• Log P: 2.4100344
• 摩尔折射率: 131.6309 cm^3
• 极化性: 42.87766 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 1.7
• LOG S: -3.46
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5