(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]{[2-(morpholin-4-yl)pyridin-3-yl]methyl}amine

• ChemBase编号: 610100
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c1(c(CN(Cc2c(ccs2)C)CC(C)C)cccn1)N1CCOCC1
• Canonical SMILES: CC(CN(Cc1sccc1C)Cc1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C20H29N3OS/c1-16(2)13-22(15-19-17(3)6-12-25-19)14-18-5-4-7-21-20(18)23-8-10-24-11-9-23/h4-7,12,16H,8-11,13-15H2,1-3H3
• InChIKey: MBEACUHJJZUZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methylpropyl)[(3-methylthiophen-2-yl)methyl]{[2-(morpholin-4-yl)pyridin-3-yl]methyl}amine
• IUPAC传统名: (2-methylpropyl)[(3-methylthiophen-2-yl)methyl]{[2-(morpholin-4-yl)pyridin-3-yl]methyl}amine
• 别名: 2-methyl-N-[(3-methyl-2-thienyl)methyl]-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]propan-1-amine

理论计算性质

Provided by Chembridge

• Log P: 4.17
• LOG S: -4.37
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 106.5483 cm^3
• 极化性: 40.471004 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4228328
• LogD (pH = 7.4): 3.0929954
• Log P: 4.5760503