N-[2-(4-phenylpyrimidin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 479508
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5O/c26-20(16-6-7-19-22-12-13-25(19)14-16)23-11-9-18-21-10-8-17(24-18)15-4-2-1-3-5-15/h1-8,10,12-14H,9,11H2,(H,23,26)
• InChIKey: VVWRSXJTTSEGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.272247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7932196
• LogD (pH = 7.4): 2.429882
• Log P: 2.4553428
• 摩尔折射率: 100.1627 cm^3
• 极化性: 38.566673 Å^3
• 极化表面积: 72.18 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: 1.99
• LOG S: -3.4
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5