[(5-methylthiophen-2-yl)methyl]({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 355316
• 分子式: C22H22N4S
• 平均质量: 374.50188
• 单一同位素质量: 374.15651772
• SMILES: n1(c(CN(Cc2sc(cc2)C)Cc2ccncc2)ccc1)c1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1cccn1c1ccccn1)Cc1ccncc1
• InChI: InChI=1S/C22H22N4S/c1-18-7-8-21(27-18)17-25(15-19-9-12-23-13-10-19)16-20-5-4-14-26(20)22-6-2-3-11-24-22/h2-14H,15-17H2,1H3
• InChIKey: BVRYVBVJBZQHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl]({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-methylthiophen-2-yl)methyl]({[1-(pyridin-2-yl)pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(5-methyl-2-thienyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-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): 2.6121836
• LogD (pH = 7.4): 4.3632846
• Log P: 4.9629636
• 摩尔折射率: 121.4017 cm^3
• 极化性: 42.49762 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: 3.8
• LOG S: -2.87
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7