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

• ChemBase编号: 824886
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: n1(c(CN(Cc2c(ccs2)C)C)ccc1)c1ncccn1
• Canonical SMILES: CN(Cc1cccn1c1ncccn1)Cc1sccc1C
• InChI: InChI=1S/C16H18N4S/c1-13-6-10-21-15(13)12-19(2)11-14-5-3-9-20(14)16-17-7-4-8-18-16/h3-10H,11-12H2,1-2H3
• InChIKey: XWAHEUIHPAGPBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84909093
• LogD (pH = 7.4): 2.6046965
• Log P: 3.7022138
• 摩尔折射率: 97.3846 cm^3
• 极化性: 32.903896 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.61
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5