3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-(6-methylpyridin-3-yl)urea

• ChemBase编号: 702454
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(onc1CCN(C(=O)Nc1cnc(cc1)C)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Nc1ccc(nc1)C
• InChI: InChI=1S/C15H19N5O2/c1-10-3-6-12(9-16-10)17-15(21)20(2)8-7-13-18-14(22-19-13)11-4-5-11/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,17,21)
• InChIKey: BCMMKZHTYZXBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-(6-methylpyridin-3-yl)urea
• IUPAC传统名: 3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-(6-methylpyridin-3-yl)urea
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-N'-(6-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.343425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4964906
• LogD (pH = 7.4): 1.6000838
• Log P: 1.6015959
• 摩尔折射率: 83.1044 cm^3
• 极化性: 30.36698 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.98
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5