N,N-dimethyl-5-{[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]methyl}pyridin-2-amine

• ChemBase编号: 407143
• 分子式: C17H23N3S
• 平均质量: 301.44962
• 单一同位素质量: 301.16126875
• SMILES: n1c(N(C)C)ccc(c1)CN(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C17H23N3S/c1-19(2)17-9-8-15(11-18-17)13-20(3)12-14-6-5-7-16(10-14)21-4/h5-11H,12-13H2,1-4H3
• InChIKey: GCGYURYQJAZDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-({methyl[3-(methylthio)benzyl]amino}methyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1504784
• LogD (pH = 7.4): 2.942262
• Log P: 3.7521617
• 摩尔折射率: 94.5574 cm^3
• 极化性: 35.812107 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.4
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6