1-[(3-methylpyridin-2-yl)methyl]-4-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine

• ChemBase编号: 515504
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(Cc2ncccc2C)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)Cc1ncccc1C)cccc2)N1CCCC1
• InChI: InChI=1S/C24H30N6O/c1-19-7-6-9-25-20(19)17-27-13-15-28(16-14-27)18-21-23(24(31)29-10-4-5-11-29)26-22-8-2-3-12-30(21)22/h2-3,6-9,12H,4-5,10-11,13-18H2,1H3
• InChIKey: HUEOYRDLEITUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine
• 别名: 3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09515926
• LogD (pH = 7.4): 1.5025185
• Log P: 1.659401
• 摩尔折射率: 123.4222 cm^3
• 极化性: 46.593533 Å^3
• 极化表面积: 56.98 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: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.12
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 5