N-[2-methoxy-1-(pyridin-2-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 709081
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H18N4O2/c1-12-6-7-16-19-14(10-21(16)9-12)17(22)20-15(11-23-2)13-5-3-4-8-18-13/h3-10,15H,11H2,1-2H3,(H,20,22)
• InChIKey: CILNQFLKXUCSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-methoxy-1-(2-pyridinyl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.576079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4648337
• LogD (pH = 7.4): 1.4861157
• Log P: 1.4863908
• 摩尔折射率: 87.303 cm^3
• 极化性: 32.806374 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.58
• LOG S: -1.51
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5