N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 629432
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H21N5O3/c1-12-11-13(2)24(19(27)21-12)10-9-20-17(25)8-7-16-18(26)23-15-6-4-3-5-14(15)22-16/h3-6,11H,7-10H2,1-2H3,(H,20,25)(H,23,26)
• InChIKey: YCYJYJWISXFUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8268146
• LogD (pH = 7.4): 0.8267309
• Log P: 0.82682943
• 摩尔折射率: 100.2506 cm^3
• 极化性: 39.09679 Å^3
• 极化表面积: 107.78 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: 0.42
• LOG S: -2.24
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 6