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

• ChemBase编号: 792169
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1c(noc1C(C)C)CN(Cc1cnc(nc1)N1CCOCC1)C
• Canonical SMILES: CN(Cc1noc(n1)C(C)C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C16H24N6O2/c1-12(2)15-19-14(20-24-15)11-21(3)10-13-8-17-16(18-9-13)22-4-6-23-7-5-22/h8-9,12H,4-7,10-11H2,1-3H3
• InChIKey: FEMDBDOIWPGPEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7650429
• LogD (pH = 7.4): 1.8770866
• Log P: 1.8787194
• 摩尔折射率: 93.0956 cm^3
• 极化性: 34.24552 Å^3
• 极化表面积: 80.41 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: 7
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.5
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6