1-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 611536
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H19FN4O2/c1-11-7-12(2)23(18(25)21-11)6-5-20-10-14-9-17(24)15-8-13(19)3-4-16(15)22-14/h3-4,7-9,20H,5-6,10H2,1-2H3,(H,22,24)
• InChIKey: FESMIJCJGOGZSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Log P: 1.4737504
• 摩尔折射率: 93.2045 cm^3
• 极化性: 36.26172 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.984232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55470544
• LogD (pH = 7.4): 1.0758743

Provided by Chembridge

• Log P: 1.6
• LOG S: -3.06
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2