N-[2-(1H-imidazol-1-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 487555
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(n2c(nc1C)cccc2)C(=O)NCCn1cncc1
• Canonical SMILES: O=C(c1c(C)nc2n1cccc2)NCCn1cncc1
• InChI: InChI=1S/C14H15N5O/c1-11-13(19-7-3-2-4-12(19)17-11)14(20)16-6-9-18-8-5-15-10-18/h2-5,7-8,10H,6,9H2,1H3,(H,16,20)
• InChIKey: HBPLIEZEHDNZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.001474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80813843
• LogD (pH = 7.4): -0.2761612
• Log P: -0.207836
• 摩尔折射率: 76.321 cm^3
• 极化性: 27.99659 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.8
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4