N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 660956
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C17H18N6O2/c1-11(2)16-21-14(22-25-16)10-23(3)17(24)13-8-19-15(20-9-13)12-5-4-6-18-7-12/h4-9,11H,10H2,1-3H3
• InChIKey: QTZMGYGYDBQDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-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): 1.8200685
• LogD (pH = 7.4): 1.8282771
• Log P: 1.8283831
• 摩尔折射率: 103.2298 cm^3
• 极化性: 34.618317 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: 0.03
• LOG S: -3.0
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5