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

• ChemBase编号: 767375
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: n1c(noc1CN(C(=O)c1cnc(nc1)Nc1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H18N6O2/c1-27(14-18-25-19(26-29-18)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: RTYTUZVRJYSMLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809006
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2429
• LogD (pH = 7.4): 3.2429035
• Log P: 3.2429051
• 摩尔折射率: 119.9931 cm^3
• 极化性: 40.77265 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: 2.34
• LOG S: -4.01
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6