3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}propanamide

• ChemBase编号: 540274
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N(Cc1cnc(nc1)NC)C)O
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)CCc1nc2ccccc2nc1O)C
• InChI: InChI=1S/C18H20N6O2/c1-19-18-20-9-12(10-21-18)11-24(2)16(25)8-7-15-17(26)23-14-6-4-3-5-13(14)22-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,26)(H,19,20,21)
• InChIKey: JXNFKBCQEQYPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.039273
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1374655
• LogD (pH = 7.4): 1.1390204
• Log P: 1.1391399
• 摩尔折射率: 98.2619 cm^3
• 极化性: 37.860085 Å^3
• 极化表面积: 104.13 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: 6
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.56
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 6