N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 763682
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H17N5O3/c26-18(21-9-8-14-10-22-20(28)24-19(14)27)15-6-7-17-23-16(12-25(17)11-15)13-4-2-1-3-5-13/h1-7,10-12H,8-9H2,(H,21,26)(H2,22,24,27,28)
• InChIKey: JQODXMRVRHBZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 极化性: 39.569 Å^3
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.012726
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.742442
• LogD (pH = 7.4): 0.9295587
• Log P: 0.9336681
• 摩尔折射率: 103.2705 cm^3

Provided by Chembridge

• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.34