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

• ChemBase编号: 737852
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: N(C(=O)c1cnc(nc1)c1ccncc1)C(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H17N5O/c28-22(19-14-25-21(26-15-19)18-8-12-24-13-9-18)27-20(16-4-2-1-3-5-16)17-6-10-23-11-7-17/h1-15,20H,(H,27,28)
• InChIKey: CNUQMUQLWCCOPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.148861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3470838
• LogD (pH = 7.4): 2.4545808
• Log P: 2.4561799
• 摩尔折射率: 116.6901 cm^3
• 极化性: 40.887367 Å^3
• 极化表面积: 80.66 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: 2.33
• LOG S: -2.57
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5