3-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-N-methylpyridin-2-amine

• ChemBase编号: 543566
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: c1(c(ccs1)C)CN(Cc1c(nccc1)NC)CCN(C)C
• Canonical SMILES: CNc1ncccc1CN(Cc1sccc1C)CCN(C)C
• InChI: InChI=1S/C17H26N4S/c1-14-7-11-22-16(14)13-21(10-9-20(3)4)12-15-6-5-8-19-17(15)18-2/h5-8,11H,9-10,12-13H2,1-4H3,(H,18,19)
• InChIKey: ZYXZPHOVEOEILD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-N-methylpyridin-2-amine
• IUPAC传统名: 3-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-N-methylpyridin-2-amine
• 别名: N,N-dimethyl-N'-{[2-(methylamino)pyridin-3-yl]methyl}-N'-[(3-methyl-2-thienyl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59944075
• LogD (pH = 7.4): 1.1767846
• Log P: 2.9336262
• 摩尔折射率: 97.5139 cm^3
• 极化性: 36.51584 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.26
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 8