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

• ChemBase编号: 632182
• 分子式: C16H22N2S
• 平均质量: 274.42428
• 单一同位素质量: 274.15036971
• SMILES: c1(c(ccs1)C)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(Cc1sccc1C)C)C
• InChI: InChI=1S/C16H22N2S/c1-12-5-7-17-15(9-12)10-14(3)18(4)11-16-13(2)6-8-19-16/h5-9,14H,10-11H2,1-4H3
• InChIKey: HEXMBZRJXBZWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl][(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl][(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-1-(4-methylpyridin-2-yl)-N-[(3-methyl-2-thienyl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6923701
• LogD (pH = 7.4): 2.0767133
• Log P: 4.096227
• 摩尔折射率: 82.6247 cm^3
• 极化性: 31.861406 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -1.86
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5