(butan-2-yl)[(6-methylpyridin-2-yl)methyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 655630
• 分子式: C16H22N2S
• 平均质量: 274.42428
• 单一同位素质量: 274.15036971
• SMILES: N(Cc1cscc1)(Cc1nc(ccc1)C)C(CC)C
• Canonical SMILES: CCC(N(Cc1cccc(n1)C)Cc1cscc1)C
• InChI: InChI=1S/C16H22N2S/c1-4-14(3)18(10-15-8-9-19-12-15)11-16-7-5-6-13(2)17-16/h5-9,12,14H,4,10-11H2,1-3H3
• InChIKey: NDEJEARXRDGXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(6-methylpyridin-2-yl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: [(6-methylpyridin-2-yl)methyl](sec-butyl)(thiophen-3-ylmethyl)amine
• 别名: N-[(6-methylpyridin-2-yl)methyl]-N-(3-thienylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4146962
• LogD (pH = 7.4): 3.1494415
• Log P: 3.7106326
• 摩尔折射率: 81.9229 cm^3
• 极化性: 32.022423 Å^3
• 极化表面积: 16.13 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: 3.76
• LOG S: -2.1
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6