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

• ChemBase编号: 433880
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(nc2n(c1CNCCCOC)cccc2)C(=O)N1CCCC1
• Canonical SMILES: COCCCNCc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H24N4O2/c1-23-12-6-8-18-13-14-16(17(22)20-9-4-5-10-20)19-15-7-2-3-11-21(14)15/h2-3,7,11,18H,4-6,8-10,12-13H2,1H3
• InChIKey: RXZRHPFPUKEYJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5756657
• LogD (pH = 7.4): -0.96854043
• Log P: 0.34052384
• 摩尔折射率: 91.0116 cm^3
• 极化性: 34.192677 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.7
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6