[3-(1H-imidazol-1-yl)-1-phenylpropyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 666994
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(c(n2c(n1)cccc2)CNC(CCn1cncc1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC(c1ccccc1)CCn1ccnc1)cccc2)N1CCCC1
• InChI: InChI=1S/C25H28N6O/c32-25(30-13-6-7-14-30)24-22(31-15-5-4-10-23(31)28-24)18-27-21(20-8-2-1-3-9-20)11-16-29-17-12-26-19-29/h1-5,8-10,12,15,17,19,21,27H,6-7,11,13-14,16,18H2
• InChIKey: UIKIQPAEPWFVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)-1-phenylpropyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [3-(imidazol-1-yl)-1-phenylpropyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 3-(1H-imidazol-1-yl)-1-phenyl-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0796323
• LogD (pH = 7.4): 1.1095248
• Log P: 2.0786664
• 摩尔折射率: 126.1914 cm^3
• 极化性: 47.57457 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.61
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 8