methyl[1-(3-methylpyridin-2-yl)propan-2-yl](thiophen-2-ylmethyl)amine

• ChemBase编号: 691810
• 分子式: C15H20N2S
• 平均质量: 260.3977
• 单一同位素质量: 260.13471965
• SMILES: C(c1ncccc1C)C(N(Cc1sccc1)C)C
• Canonical SMILES: CC(N(Cc1cccs1)C)Cc1ncccc1C
• InChI: InChI=1S/C15H20N2S/c1-12-6-4-8-16-15(12)10-13(2)17(3)11-14-7-5-9-18-14/h4-9,13H,10-11H2,1-3H3
• InChIKey: IAZABEFLNPNGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(3-methylpyridin-2-yl)propan-2-yl](thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl[1-(3-methylpyridin-2-yl)propan-2-yl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-(3-methylpyridin-2-yl)-N-(2-thienylmethyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2872446
• LogD (pH = 7.4): 1.8178815
• Log P: 3.5828056
• 摩尔折射率: 77.5835 cm^3
• 极化性: 30.103804 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: 2.98
• LOG S: -1.34
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5