N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 642552
• 分子式: C20H15N5OS
• 平均质量: 373.431
• 单一同位素质量: 373.09973113
• SMILES: c1(ncc(s1)CNC(=O)c1cnc(nc1)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C20H15N5OS/c26-19(16-10-22-18(23-11-16)15-7-4-8-21-9-15)24-12-17-13-25-20(27-17)14-5-2-1-3-6-14/h1-11,13H,12H2,(H,24,26)
• InChIKey: ODTIOGDXKUXASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.875414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7039576
• LogD (pH = 7.4): 2.7124004
• Log P: 2.7125106
• 摩尔折射率: 124.6583 cm^3
• 极化性: 40.2416 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: 2.99
• LOG S: -4.48
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5