{imidazo[1,2-a]pyridin-3-ylmethyl}(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 656349
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(ncc(s1)CN(Cc1n2c(nc1)cccc2)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C17H21N5S/c1-20(12-14-10-18-16-6-2-3-9-22(14)16)13-15-11-19-17(23-15)21-7-4-5-8-21/h2-3,6,9-11H,4-5,7-8,12-13H2,1H3
• InChIKey: MJFWOUVHDOQTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[1,2-a]pyridin-3-ylmethyl}(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: {imidazo[1,2-a]pyridin-3-ylmethyl}(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: (imidazo[1,2-a]pyridin-3-ylmethyl)methyl[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5367933
• LogD (pH = 7.4): 2.1148558
• Log P: 2.334744
• 摩尔折射率: 95.4046 cm^3
• 极化性: 35.47038 Å^3
• 极化表面积: 36.67 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: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.86
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 5