(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 580348
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: n1(c(CN(Cc2c(ccs2)C)CC(C)C)ccc1)c1ncccn1
• Canonical SMILES: CC(CN(Cc1cccn1c1ncccn1)Cc1sccc1C)C
• InChI: InChI=1S/C19H24N4S/c1-15(2)12-22(14-18-16(3)7-11-24-18)13-17-6-4-10-23(17)19-20-8-5-9-21-19/h4-11,15H,12-14H2,1-3H3
• InChIKey: LYCRZWVOFZONJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methylpropyl)[(3-methylthiophen-2-yl)methyl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (2-methylpropyl)[(3-methylthiophen-2-yl)methyl]{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: 2-methyl-N-[(3-methyl-2-thienyl)methyl]-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6096876
• LogD (pH = 7.4): 3.0154831
• Log P: 4.946517
• 摩尔折射率: 111.1288 cm^3
• 极化性: 38.432865 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.16
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7