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

• ChemBase编号: 473382
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(noc1C)CN(C(=O)c1cnc(nc1)Nc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C17H18N6O2/c1-3-23(11-15-20-12(2)25-22-15)16(24)13-9-18-17(19-10-13)21-14-7-5-4-6-8-14/h4-10H,3,11H2,1-2H3,(H,18,19,21)
• InChIKey: QDFXKXJHJWXNGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.806956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7493443
• LogD (pH = 7.4): 1.7493479
• Log P: 1.7493496
• 摩尔折射率: 93.955 cm^3
• 极化性: 34.141533 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: 1.7
• LOG S: -3.12
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6