N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 368632
• 分子式: C23H21N5OS
• 平均质量: 415.51074
• 单一同位素质量: 415.14668132
• SMILES: n12c(C(=O)N(Cc3n4c(nc3C)cccc4)C)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C23H21N5OS/c1-15-8-4-5-9-17(15)18-12-28-20(14-30-23(28)25-18)22(29)26(3)13-19-16(2)24-21-10-6-7-11-27(19)21/h4-12,14H,13H2,1-3H3
• InChIKey: HARGTYAXRJBCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4482043
• LogD (pH = 7.4): 3.097891
• Log P: 3.1198895
• 摩尔折射率: 131.0271 cm^3
• 极化性: 45.524147 Å^3
• 极化表面积: 54.91 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: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.88
• 极化表面积: 54.91 Å^2
• 可自由旋转的化学键: 4