{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine

• ChemBase编号: 582638
• 分子式: C25H33N7O
• 平均质量: 447.57582
• 单一同位素质量: 447.27465871
• SMILES: c1(nc2n(c1CNCC1CN(c3ncccn3)CCC1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1CCCN(C1)c1ncccn1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C25H33N7O/c1-19-8-5-15-32-21(22(29-23(19)32)24(33)30-12-3-2-4-13-30)17-26-16-20-9-6-14-31(18-20)25-27-10-7-11-28-25/h5,7-8,10-11,15,20,26H,2-4,6,9,12-14,16-18H2,1H3
• InChIKey: HXOMVYQILSIEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• IUPAC传统名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• 别名: 1-[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5083924
• LogD (pH = 7.4): 1.0563542
• Log P: 2.460889
• 摩尔折射率: 132.024 cm^3
• 极化性: 49.002148 Å^3
• 极化表面积: 78.66 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.52
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 6