6-(2-chlorophenyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 585756
• 分子式: C20H17ClN4OS
• 平均质量: 396.89318
• 单一同位素质量: 396.08115986
• SMILES: n12c(C(=O)N(Cc3c(cncc3)C)C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1Cl)Cc1ccncc1C
• InChI: InChI=1S/C20H17ClN4OS/c1-13-9-22-8-7-14(13)10-24(2)19(26)18-12-27-20-23-17(11-25(18)20)15-5-3-4-6-16(15)21/h3-9,11-12H,10H2,1-2H3
• InChIKey: YNRMJDIQOGLDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]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): 3.3915973
• LogD (pH = 7.4): 3.6632128
• Log P: 3.6685867
• 摩尔折射率: 119.3276 cm^3
• 极化性: 41.78233 Å^3
• 极化表面积: 50.5 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.17
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4