N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 361085
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-14-11-20(27)25-18(23-14)9-10-22-21(28)16-7-8-19-24-17(13-26(19)12-16)15-5-3-2-4-6-15/h2-8,11-13H,9-10H2,1H3,(H,22,28)(H,23,25,27)
• InChIKey: KLCCZCUPQSWZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.247073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3069823
• LogD (pH = 7.4): 1.4897792
• Log P: 1.498272
• 摩尔折射率: 107.9848 cm^3
• 极化性: 40.924763 Å^3
• 极化表面积: 87.86 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: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.43
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5