{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine

• ChemBase编号: 667817
• 分子式: C23H21ClN4
• 平均质量: 388.89264
• 单一同位素质量: 388.14547437
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(Cc1ncncc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1cc2cccc(c2nc1c1cccc(c1)Cl)C)Cc1ccncn1
• InChI: InChI=1S/C23H21ClN4/c1-16-5-3-6-17-11-19(13-28(2)14-21-9-10-25-15-26-21)23(27-22(16)17)18-7-4-8-20(24)12-18/h3-12,15H,13-14H2,1-2H3
• InChIKey: YRRZJSBIIYFFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: {[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• 别名: 1-[2-(3-chlorophenyl)-8-methyl-3-quinolinyl]-N-methyl-N-(4-pyrimidinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.41682
• LogD (pH = 7.4): 4.898213
• Log P: 5.1052737
• 摩尔折射率: 113.8869 cm^3
• 极化性: 46.466522 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.44
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5