N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 381030
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: n1c(oc(n1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C21H18N6O2/c1-27(14-18-25-26-19(29-18)15-8-4-2-5-9-15)20(28)16-12-22-21(23-13-16)24-17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H,22,23,24)
• InChIKey: WWXHXRMWVZLXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.809015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.270284
• LogD (pH = 7.4): 2.2702875
• Log P: 2.2702892
• 摩尔折射率: 119.9931 cm^3
• 极化性: 40.774364 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.56
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6