3-(4-methyl-1,3-thiazol-5-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide

• ChemBase编号: 865849
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: n12c(nc(c1)CNC(=O)CCc1c(ncs1)C)ccc(c2)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C16H18N4OS/c1-11-3-5-15-19-13(9-20(15)8-11)7-17-16(21)6-4-14-12(2)18-10-22-14/h3,5,8-10H,4,6-7H2,1-2H3,(H,17,21)
• InChIKey: AIMOOKSZOWSVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.058892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76207864
• LogD (pH = 7.4): 1.4732969
• Log P: 1.5005686
• 摩尔折射率: 87.4335 cm^3
• 极化性: 32.760677 Å^3
• 极化表面积: 59.29 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: 1
• Log P: 1.4
• LOG S: -2.69
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5