3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-6-ethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 501193
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(Cc1cnc(nc1)N)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C18H21N5O2/c1-3-25-15-4-5-16-13(7-15)6-14(17(24)22-16)11-23(2)10-12-8-20-18(19)21-9-12/h4-9H,3,10-11H2,1-2H3,(H,22,24)(H2,19,20,21)
• InChIKey: RCTADOABVAEIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-6-ethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-6-ethoxy-1H-quinolin-2-one
• 别名: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-6-ethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.063905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6703231
• LogD (pH = 7.4): 0.94507277
• Log P: 1.2706277
• 摩尔折射率: 100.2729 cm^3
• 极化性: 36.503983 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.02
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6