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

• ChemBase编号: 431785
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1c(onc1CCN(C(=O)c1cnc(nc1)c1ccncc1)C)C1CC1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1ccncc1)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C18H18N6O2/c1-24(9-6-15-22-17(26-23-15)13-2-3-13)18(25)14-10-20-16(21-11-14)12-4-7-19-8-5-12/h4-5,7-8,10-11,13H,2-3,6,9H2,1H3
• InChIKey: GUMVFXULGABCDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5467831
• LogD (pH = 7.4): 1.5487045
• Log P: 1.5487291
• 摩尔折射率: 106.127 cm^3
• 极化性: 35.73326 Å^3
• 极化表面积: 97.9 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: 7
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.31
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 6