5-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 678665
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNCc1nc2c(c(c1)O)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O3/c1-10-5-11(2)16-14(6-10)15(23)7-13(21-16)9-19-4-3-12-8-20-18(25)22-17(12)24/h5-8,19H,3-4,9H2,1-2H3,(H,21,23)(H2,20,22,24,25)
• InChIKey: VASJRXPTUOODQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.883008
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.081869
• LogD (pH = 7.4): 0.63224673
• Log P: 1.3896779
• 摩尔折射率: 93.3632 cm^3
• 极化性: 36.932625 Å^3
• 极化表面积: 103.35 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: 4
• Log P: 2.48
• LOG S: -3.8
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 5