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

• ChemBase编号: 429104
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(noc1CN(Cc1cnc(nc1)N1CCOCC1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H21N7O2/c1-24(13-16-22-17(23-27-16)15-4-2-3-5-19-15)12-14-10-20-18(21-11-14)25-6-8-26-9-7-25/h2-5,10-11H,6-9,12-13H2,1H3
• InChIKey: VYSVBIGRFSFRAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.9445559
• LogD (pH = 7.4): 1.6654984
• Log P: 1.6897736
• 摩尔折射率: 112.152 cm^3
• 极化性: 38.17313 Å^3
• 极化表面积: 93.3 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: 8
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.87
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 6