N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(quinoxalin-2-ylmethyl)acetamide

• ChemBase编号: 543465
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N5O3/c1-11-8-22(17(25)20-16(11)24)10-15(23)21(2)9-12-7-18-13-5-3-4-6-14(13)19-12/h3-8H,9-10H2,1-2H3,(H,20,24,25)
• InChIKey: CQFVPTJYOQFLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(quinoxalin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-(quinoxalin-2-ylmethyl)acetamide
• 别名: N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(quinoxalin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.014063807
• LogD (pH = 7.4): 0.013031967
• Log P: 0.014105943
• 摩尔折射率: 88.4061 cm^3
• 极化性: 35.295128 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.72
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4