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

• ChemBase编号: 579565
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(Cc1nc2c(nc1)cccc2)C)C
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H17N5O3/c1-21(10-12-9-18-13-5-3-4-6-14(13)20-12)15(23)7-11-8-19-17(25)22(2)16(11)24/h3-6,8-9H,7,10H2,1-2H3,(H,19,25)
• InChIKey: BSFHGCSJXNXSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(quinoxalin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-(quinoxalin-2-ylmethyl)acetamide
• 别名: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(quinoxalin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.55802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33958283
• LogD (pH = 7.4): -0.3398491
• Log P: -0.33955047
• 摩尔折射率: 88.5879 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: 0.23
• LOG S: -3.18
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4