1-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 771907
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H19ClN4O2/c1-11-8-12(2)23(18(25)21-11)7-6-20-10-13-9-16(24)14-4-3-5-15(19)17(14)22-13/h3-5,8-9,20H,6-7,10H2,1-2H3,(H,22,24)
• InChIKey: MBQCFTZRHKDUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.946794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.079048485
• LogD (pH = 7.4): 1.5450025
• Log P: 1.935093
• 摩尔折射率: 97.7929 cm^3
• 极化性: 38.495564 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.41
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5