N-(prop-2-yn-1-yl)-N-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}cyclohexanamine

• ChemBase编号: 387254
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(n2c(n1)cccc2)CN(C1CCCCC1)CC#C)C(=O)N1CCCC1
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O/c1-2-13-25(18-10-4-3-5-11-18)17-19-21(22(27)24-14-8-9-15-24)23-20-12-6-7-16-26(19)20/h1,6-7,12,16,18H,3-5,8-11,13-15,17H2
• InChIKey: CNAGXXOOFIBLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-yn-1-yl)-N-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}cyclohexanamine
• IUPAC传统名: N-(prop-2-yn-1-yl)-N-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}cyclohexanamine
• 别名: N-2-propyn-1-yl-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}cyclohexanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2712705
• LogD (pH = 7.4): 2.0355825
• Log P: 2.737941
• 摩尔折射率: 108.9918 cm^3
• 极化性: 40.8772 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 3.11
• LOG S: -3.82
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6