6-methoxy-N-(5-{[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,3-thiazol-2-yl)pyridin-3-amine

• ChemBase编号: 827615
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c12n(c(cn1)CNCc1sc(nc1)Nc1cnc(cc1)OC)cccc2C
• Canonical SMILES: COc1ccc(cn1)Nc1ncc(s1)CNCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H20N6OS/c1-13-4-3-7-25-15(10-22-18(13)25)9-20-11-16-12-23-19(27-16)24-14-5-6-17(26-2)21-8-14/h3-8,10,12,20H,9,11H2,1-2H3,(H,23,24)
• InChIKey: RLFUSLBSQCQOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-(5-{[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,3-thiazol-2-yl)pyridin-3-amine
• IUPAC传统名: 6-methoxy-N-(5-{[({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}-1,3-thiazol-2-yl)pyridin-3-amine
• 别名: 6-methoxy-N-[5-({[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-2-yl]pyridin-3-amine

理论计算性质

JChem

• Acid pKa: 12.260241
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.31831348
• LogD (pH = 7.4): 2.230251
• Log P: 2.6103158
• 摩尔折射率: 106.2875 cm^3
• 极化性: 39.98219 Å^3
• 极化表面积: 76.37 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: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.26
• 极化表面积: 76.37 Å^2
• 可自由旋转的化学键: 7