[(5-methylthiophen-2-yl)methyl]({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 683905
• 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)c1cnccc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1cccn1c1cccnc1)Cc1ccncc1
• InChI: InChI=1S/C22H22N4S/c1-18-6-7-22(27-18)17-25(15-19-8-11-23-12-9-19)16-21-5-3-13-26(21)20-4-2-10-24-14-20/h2-14H,15-17H2,1H3
• InChIKey: FFVBVBLACLQFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl]({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-methylthiophen-2-yl)methyl]({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(5-methyl-2-thienyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-3-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): 1.8051348
• LogD (pH = 7.4): 3.7461088
• Log P: 4.368506
• 摩尔折射率: 121.0882 cm^3
• 极化性: 43.186615 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