4,5-dimethyl-6-(2-{[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 789438
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nc(nc(c1C)C)N)N1CC(Cc2nc(on2)c2ncccc2)OCC1
• Canonical SMILES: Nc1nc(N2CCOC(C2)Cc2noc(n2)c2ccccn2)c(c(n1)C)C
• InChI: InChI=1S/C18H21N7O2/c1-11-12(2)21-18(19)23-16(11)25-7-8-26-13(10-25)9-15-22-17(27-24-15)14-5-3-4-6-20-14/h3-6,13H,7-10H2,1-2H3,(H2,19,21,23)
• InChIKey: QVRJXIIIDUFHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-(2-{[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4,5-dimethyl-6-(2-{[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholin-4-yl)pyrimidin-2-amine
• 别名: 4,5-dimethyl-6-{2-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.799318
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.8109028
• LogD (pH = 7.4): 2.0585616
• Log P: 2.5554805
• 摩尔折射率: 112.4997 cm^3
• 极化性: 37.57146 Å^3
• 极化表面积: 116.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.9
• 极化表面积: 116.08 Å^2
• 可自由旋转的化学键: 4