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

• ChemBase编号: 579530
• 分子式: C18H18N4
• 平均质量: 290.36232
• 单一同位素质量: 290.1531466
• SMILES: n12c(cnc1cccc2)CN(Cc1c2c([nH]cc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1cc[nH]2)Cc1cnc2n1cccc2
• InChI: InChI=1S/C18H18N4/c1-21(12-14-5-4-6-17-16(14)8-9-19-17)13-15-11-20-18-7-2-3-10-22(15)18/h2-11,19H,12-13H2,1H3
• InChIKey: RROOUSCBEYOFSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.340809
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.40930066
• LogD (pH = 7.4): 1.4396217
• Log P: 2.4441824
• 摩尔折射率: 90.0557 cm^3
• 极化性: 35.208405 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.9
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 4