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

• ChemBase编号: 626435
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(n(ccn1)CCOC)CN(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: COCCn1ccnc1CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C19H24N4OS/c1-16-6-12-25-18(16)14-22(13-17-5-3-4-7-20-17)15-19-21-8-9-23(19)10-11-24-2/h3-9,12H,10-11,13-15H2,1-2H3
• InChIKey: RDNPPNDECGLTON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1164992
• LogD (pH = 7.4): 2.7627406
• Log P: 2.785088
• 摩尔折射率: 101.2999 cm^3
• 极化性: 39.020374 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -0.89
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9