{imidazo[1,2-a]pyridin-2-ylmethyl}[4-(1H-indol-3-yl)butan-2-yl]amine

• ChemBase编号: 590105
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: n1c2n(cc1CNC(CCc1c[nH]c3c1cccc3)C)cccc2
• Canonical SMILES: CC(CCc1c[nH]c2c1cccc2)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H22N4/c1-15(9-10-16-12-22-19-7-3-2-6-18(16)19)21-13-17-14-24-11-5-4-8-20(24)23-17/h2-8,11-12,14-15,21-22H,9-10,13H2,1H3
• InChIKey: UOCURWNOQYWBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[1,2-a]pyridin-2-ylmethyl}[4-(1H-indol-3-yl)butan-2-yl]amine
• IUPAC传统名: {imidazo[1,2-a]pyridin-2-ylmethyl}[4-(1H-indol-3-yl)butan-2-yl]amine
• 别名: (imidazo[1,2-a]pyridin-2-ylmethyl)[3-(1H-indol-3-yl)-1-methylpropyl]amine

理论计算性质

JChem

• Acid pKa: 17.304655
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.3430733
• LogD (pH = 7.4): 1.8399043
• Log P: 3.37241
• 摩尔折射率: 98.1361 cm^3
• 极化性: 38.824165 Å^3
• 极化表面积: 45.12 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: 2
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.48
• 极化表面积: 45.12 Å^2
• 可自由旋转的化学键: 6