{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 634296
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: c1(ncc(CN(Cc2c3c(nccc3)ccc2)C)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C18H20N4S/c1-3-23-18-20-10-14(11-21-18)12-22(2)13-15-6-4-8-17-16(15)7-5-9-19-17/h4-11H,3,12-13H2,1-2H3
• InChIKey: FNMURLNBDUMGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• 别名: 1-[2-(ethylthio)pyrimidin-5-yl]-N-methyl-N-(quinolin-5-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9318711
• LogD (pH = 7.4): 2.7008271
• Log P: 3.433293
• 摩尔折射率: 97.3016 cm^3
• 极化性: 38.611317 Å^3
• 极化表面积: 41.91 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: 3.04
• LOG S: -3.15
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6