N-methyl-3-[({[4-(methylsulfanyl)phenyl]methyl}(propyl)amino)methyl]pyridin-2-amine

• ChemBase编号: 645818
• 分子式: C18H25N3S
• 平均质量: 315.4762
• 单一同位素质量: 315.17691882
• SMILES: c1(c(nccc1)NC)CN(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(Cc1cccnc1NC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H25N3S/c1-4-12-21(13-15-7-9-17(22-3)10-8-15)14-16-6-5-11-20-18(16)19-2/h5-11H,4,12-14H2,1-3H3,(H,19,20)
• InChIKey: HMYFQTFLGAXSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[({[4-(methylsulfanyl)phenyl]methyl}(propyl)amino)methyl]pyridin-2-amine
• IUPAC传统名: N-methyl-3-[({[4-(methylsulfanyl)phenyl]methyl}(propyl)amino)methyl]pyridin-2-amine
• 别名: N-methyl-3-{[[4-(methylthio)benzyl](propyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.230642
• LogD (pH = 7.4): 3.033863
• Log P: 3.9962263
• 摩尔折射率: 99.5952 cm^3
• 极化性: 37.658962 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.2
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 8