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

• ChemBase编号: 316379
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: Cc1nc2n(c1C(=O)N(C1CCCC1)CC#Cc1ccccc1)cccn2
• InChI: InChI=1S/C22H22N4O/c1-17-20(26-16-8-14-23-22(26)24-17)21(27)25(19-12-5-6-13-19)15-7-11-18-9-3-2-4-10-18/h2-4,8-10,14,16,19H,5-6,12-13,15H2,1H3
• InChIKey: WGPPNPLKTCNUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-cyclopentyl-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): 2.7096038
• LogD (pH = 7.4): 2.7096767
• Log P: 2.7096777
• 摩尔折射率: 104.7881 cm^3
• 极化性: 39.503574 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.83
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5