{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 772505
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(oc(cc1)CN(C(c1ncncc1)C)C)SC1CCCCC1
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C18H25N3OS/c1-14(17-10-11-19-13-20-17)21(2)12-15-8-9-18(22-15)23-16-6-4-3-5-7-16/h8-11,13-14,16H,3-7,12H2,1-2H3
• InChIKey: ZMPCAYGJKNKUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(cyclohexylsulfanyl)furan-2-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[5-(cyclohexylsulfanyl)furan-2-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[5-(cyclohexylthio)-2-furyl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7659545
• LogD (pH = 7.4): 3.6919494
• Log P: 3.7353108
• 摩尔折射率: 95.365 cm^3
• 极化性: 37.269897 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.73
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6