methyl[2-(morpholin-4-yl)propyl]{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amine

• ChemBase编号: 613948
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(Sc2ncccn2)oc(cc1)CN(CC(N1CCOCC1)C)C
• Canonical SMILES: CC(N1CCOCC1)CN(Cc1ccc(o1)Sc1ncccn1)C
• InChI: InChI=1S/C17H24N4O2S/c1-14(21-8-10-22-11-9-21)12-20(2)13-15-4-5-16(23-15)24-17-18-6-3-7-19-17/h3-7,14H,8-13H2,1-2H3
• InChIKey: WYHRUXQMVWFVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(morpholin-4-yl)propyl]{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amine
• IUPAC传统名: methyl[2-(morpholin-4-yl)propyl]{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amine
• 别名: N-methyl-2-morpholin-4-yl-N-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}propan-1-amine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.52823645
• LogD (pH = 7.4): 1.2484685
• Log P: 2.2249246
• 摩尔折射率: 97.0517 cm^3
• 极化性: 37.66416 Å^3
• 极化表面积: 54.63 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.8
• 极化表面积: 54.63 Å^2