N-butyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 602086
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(CC#Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1c(C)nc2n1cccn2)CC#Cc1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-3-4-14-24(15-8-12-18-10-6-5-7-11-18)20(26)19-17(2)23-21-22-13-9-16-25(19)21/h5-7,9-11,13,16H,3-4,14-15H2,1-2H3
• InChIKey: UBJAEHPRNJWVAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-butyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-butyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6788006
• LogD (pH = 7.4): 2.6788738
• Log P: 2.6788747
• 摩尔折射率: 102.2485 cm^3
• 极化性: 38.391056 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.85
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 7