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

• ChemBase编号: 864592
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: n1c(noc1CN(C(=O)c1c(nc(nc1)c1cnccc1)C)C)c1ccccc1
• Canonical SMILES: Cc1nc(ncc1C(=O)N(Cc1onc(n1)c1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C21H18N6O2/c1-14-17(12-23-19(24-14)16-9-6-10-22-11-16)21(28)27(2)13-18-25-20(26-29-18)15-7-4-3-5-8-15/h3-12H,13H2,1-2H3
• InChIKey: PNUSPRHNZNXMAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.678509
• LogD (pH = 7.4): 2.6867132
• Log P: 2.686819
• 摩尔折射率: 129.4066 cm^3
• 极化性: 41.18446 Å^3
• 极化表面积: 97.9 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: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.83
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5