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

• ChemBase编号: 580526
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N5O3/c1-21(11-12-10-18-13-4-2-3-5-14(13)19-12)16(24)7-9-22-8-6-15(23)20-17(22)25/h2-6,8,10H,7,9,11H2,1H3,(H,20,23,25)
• InChIKey: ZZMJSVDFUDAVBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14448392
• LogD (pH = 7.4): -0.14629349
• Log P: -0.14443181
• 摩尔折射率: 88.7484 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.13
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 5