methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 673892
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c1(n2c(nc1c1ccccc1)cccc2)CN(Cc1c(nns1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)c1ccccc1)Cc1snnc1C
• InChI: InChI=1S/C19H19N5S/c1-14-17(25-22-21-14)13-23(2)12-16-19(15-8-4-3-5-9-15)20-18-10-6-7-11-24(16)18/h3-11H,12-13H2,1-2H3
• InChIKey: KALIBJCJEJBREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: N-methyl-1-(4-methyl-1,2,3-thiadiazol-5-yl)-N-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5587214
• LogD (pH = 7.4): 3.058348
• Log P: 3.2310433
• 摩尔折射率: 102.407 cm^3
• 极化性: 39.573845 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.01
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5