N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 842764
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C19H19N5O2/c25-18(20-8-10-23-11-9-21-19(23)26)15-6-7-17-22-16(13-24(17)12-15)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,20,25)(H,21,26)
• InChIKey: HJCHFILIRTUKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.516999
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63999385
• LogD (pH = 7.4): 0.8280247
• Log P: 0.8310859
• 摩尔折射率: 98.5704 cm^3
• 极化性: 37.890343 Å^3
• 极化表面积: 78.74 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: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 5