{[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine

• ChemBase编号: 476330
• 分子式: C20H17ClN4S
• 平均质量: 380.89378
• 单一同位素质量: 380.08624524
• SMILES: n1c(c(cc2c1cc(cc2)Cl)CN(Cc1ncncc1)C)c1cscc1
• Canonical SMILES: CN(Cc1cc2ccc(cc2nc1c1cscc1)Cl)Cc1ccncn1
• InChI: InChI=1S/C20H17ClN4S/c1-25(11-18-4-6-22-13-23-18)10-16-8-14-2-3-17(21)9-19(14)24-20(16)15-5-7-26-12-15/h2-9,12-13H,10-11H2,1H3
• InChIKey: VNOPDMVXANWHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: {[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• 别名: 1-[7-chloro-2-(3-thienyl)-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): 2.724966
• LogD (pH = 7.4): 4.1809077
• Log P: 4.3722944
• 摩尔折射率: 105.9515 cm^3
• 极化性: 43.29145 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.88
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5