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

• ChemBase编号: 511881
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(onc1CCN(C(=O)Nc1cc(c2nc(ncc2)C)ccc1)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C20H22N6O2/c1-13-21-10-8-17(22-13)15-4-3-5-16(12-15)23-20(27)26(2)11-9-18-24-19(28-25-18)14-6-7-14/h3-5,8,10,12,14H,6-7,9,11H2,1-2H3,(H,23,27)
• InChIKey: ZYMPDYWMXCXUIX-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-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• IUPAC传统名: 3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.22036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2635498
• LogD (pH = 7.4): 3.265151
• Log P: 3.265172
• 摩尔折射率: 106.7227 cm^3
• 极化性: 40.371502 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: 0.46
• LOG S: -2.35
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6