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

• ChemBase编号: 731041
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O/c1-15-7-8-20-25-18(14-26(20)13-15)21(27)23-12-10-19-22-11-9-17(24-19)16-5-3-2-4-6-16/h2-9,11,13-14H,10,12H2,1H3,(H,23,27)
• InChIKey: UWMTWJMDWXWYNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6716585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3330553
• LogD (pH = 7.4): 3.3421454
• Log P: 3.3422627
• 摩尔折射率: 104.8319 cm^3
• 极化性: 40.337814 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: 2.81
• LOG S: -4.21
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5