[3-(1H-indol-1-yl)propyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 511107
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(nc2n(c1CNCCCn1ccc3c1cccc3)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCn1ccc3c1cccc3)cccc2C)N1CCOCC1
• InChI: InChI=1S/C25H29N5O2/c1-19-6-4-12-30-22(23(27-24(19)30)25(31)29-14-16-32-17-15-29)18-26-10-5-11-28-13-9-20-7-2-3-8-21(20)28/h2-4,6-9,12-13,26H,5,10-11,14-18H2,1H3
• InChIKey: GSXOIYKCNAKHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-indol-1-yl)propyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [3-(indol-1-yl)propyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 3-(1H-indol-1-yl)-N-{[8-methyl-2-(4-morpholinylcarbonyl)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): -0.5483513
• LogD (pH = 7.4): 1.0314963
• Log P: 2.4007816
• 摩尔折射率: 126.615 cm^3
• 极化性: 48.832474 Å^3
• 极化表面积: 63.8 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: 2.9
• LOG S: -5.04
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 7