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

• ChemBase编号: 503347
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(n2c(n1)cccc2)CN(CC#C)CC=C)C(=O)N1CCCC1
• Canonical SMILES: C=CCN(Cc1c(nc2n1cccc2)C(=O)N1CCCC1)CC#C
• InChI: InChI=1S/C19H22N4O/c1-3-10-21(11-4-2)15-16-18(19(24)22-12-7-8-13-22)20-17-9-5-6-14-23(16)17/h1,4-6,9,14H,2,7-8,10-13,15H2
• InChIKey: JOBCKKOWVXGHGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5733259
• LogD (pH = 7.4): 1.6110747
• Log P: 1.6699204
• 摩尔折射率: 97.1403 cm^3
• 极化性: 35.83926 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.54
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7