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

• ChemBase编号: 521776
• 分子式: C21H21N5S
• 平均质量: 375.48994
• 单一同位素质量: 375.1517667
• SMILES: n1(c(CN(Cc2c(ccs2)C)Cc2ncccc2)ccc1)c1ncccn1
• Canonical SMILES: Cc1ccsc1CN(Cc1cccn1c1ncccn1)Cc1ccccn1
• InChI: InChI=1S/C21H21N5S/c1-17-8-13-27-20(17)16-25(14-18-6-2-3-9-22-18)15-19-7-4-12-26(19)21-23-10-5-11-24-21/h2-13H,14-16H2,1H3
• InChIKey: QDVISZDVRQOJEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.783743
• LogD (pH = 7.4): 4.145576
• Log P: 4.2904863
• 摩尔折射率: 119.3181 cm^3
• 极化性: 41.600178 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.02
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7