2-amino-6-{4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 567364
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C19H22N6O2/c1-12-2-3-15-14(8-12)16(26)9-13(21-15)11-24-4-6-25(7-5-24)17-10-18(27)23-19(20)22-17/h2-3,8-10H,4-7,11H2,1H3,(H,21,26)(H3,20,22,23,27)
• InChIKey: KKMXAYARUIEEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-1-yl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-{4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-1-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.026176
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.80396456
• LogD (pH = 7.4): 1.5197932
• Log P: 1.5495415
• 摩尔折射率: 112.2377 cm^3
• 极化性: 39.913155 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 3