3-[(4-{[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino}-6-methylpyrimidin-2-yl)amino]phenol

• ChemBase编号: 427239
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(nc(cc1N(CCc1nc(on1)C1CC1)C)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H22N6O2/c1-12-10-17(23-19(20-12)21-14-4-3-5-15(26)11-14)25(2)9-8-16-22-18(27-24-16)13-6-7-13/h3-5,10-11,13,26H,6-9H2,1-2H3,(H,20,21,23)
• InChIKey: QZGKDXJFMRKMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino}-6-methylpyrimidin-2-yl)amino]phenol
• IUPAC传统名: 3-[(4-{[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino}-6-methylpyrimidin-2-yl)amino]phenol
• 别名: 3-({4-[[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino]-6-methylpyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.630774
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7039545
• LogD (pH = 7.4): 3.735274
• Log P: 3.8067532
• 摩尔折射率: 103.7477 cm^3
• 极化性: 37.672825 Å^3
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -4.66
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 7