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

• ChemBase编号: 846416
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: c1(nc2n(c1CNCCCn1ncc3c1cccc3)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCn1ncc3c1cccc3)cccc2C)N1CCCCC1
• InChI: InChI=1S/C25H30N6O/c1-19-9-7-15-30-22(23(28-24(19)30)25(32)29-13-5-2-6-14-29)18-26-12-8-16-31-21-11-4-3-10-20(21)17-27-31/h3-4,7,9-11,15,17,26H,2,5-6,8,12-14,16,18H2,1H3
• InChIKey: JMARUNDORNWCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-indazol-1-yl)propyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [3-(indazol-1-yl)propyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 3-(1H-indazol-1-yl)-N-{[8-methyl-2-(1-piperidinylcarbonyl)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): -0.35411918
• LogD (pH = 7.4): 1.226737
• Log P: 2.5939481
• 摩尔折射率: 138.9304 cm^3
• 极化性: 49.0953 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.7
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7