N-[(3-phenylphenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 384470
• 分子式: C23H18N4O
• 平均质量: 366.41522
• 单一同位素质量: 366.14806122
• SMILES: c1(C(=O)NCc2cc(c3ccccc3)ccc2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H18N4O/c28-23(21-15-25-22(26-16-21)19-9-11-24-12-10-19)27-14-17-5-4-8-20(13-17)18-6-2-1-3-7-18/h1-13,15-16H,14H2,(H,27,28)
• InChIKey: NWPUXQBUEHXIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenylphenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-phenylphenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(3-biphenylylmethyl)-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.10546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5583968
• LogD (pH = 7.4): 3.5603247
• Log P: 3.56035
• 摩尔折射率: 119.7004 cm^3
• 极化性: 43.20326 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.89
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5