methyl[1-(4-methylpyridin-2-yl)propan-2-yl][3-(methylsulfanyl)propyl]amine

• ChemBase编号: 649514
• 分子式: C14H24N2S
• 平均质量: 252.41876
• 单一同位素质量: 252.16601978
• SMILES: C(c1nccc(c1)C)C(N(CCCSC)C)C
• Canonical SMILES: CSCCCN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C14H24N2S/c1-12-6-7-15-14(10-12)11-13(2)16(3)8-5-9-17-4/h6-7,10,13H,5,8-9,11H2,1-4H3
• InChIKey: ZHTUPUVNDUZQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl][3-(methylsulfanyl)propyl]amine
• IUPAC传统名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl][3-(methylsulfanyl)propyl]amine
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-3-(methylthio)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.38731617
• LogD (pH = 7.4): 1.1187326
• Log P: 2.9536874
• 摩尔折射率: 77.9183 cm^3
• 极化性: 30.464682 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -0.93
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7