ethyl(pyridin-4-ylmethyl){[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amine

• ChemBase编号: 328566
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(Sc2ncccn2)oc(cc1)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccc(o1)Sc1ncccn1)Cc1ccncc1
• InChI: InChI=1S/C17H18N4OS/c1-2-21(12-14-6-10-18-11-7-14)13-15-4-5-16(22-15)23-17-19-8-3-9-20-17/h3-11H,2,12-13H2,1H3
• InChIKey: WBJBCKWMSVRETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(pyridin-4-ylmethyl){[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amine
• IUPAC传统名: ethyl(pyridin-4-ylmethyl){[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amine
• 别名: N-(pyridin-4-ylmethyl)-N-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73413974
• LogD (pH = 7.4): 2.426565
• Log P: 2.871814
• 摩尔折射率: 92.7436 cm^3
• 极化性: 35.653877 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -1.39
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7