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

• ChemBase编号: 400249
• 分子式: C22H19N5O2S
• 平均质量: 417.48356
• 单一同位素质量: 417.12594587
• SMILES: n12c(C(=O)N(Cc3n4c(nc3)cccc4)C)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C22H19N5O2S/c1-25(12-16-11-23-20-8-3-4-9-26(16)20)21(28)19-14-30-22-24-18(13-27(19)22)15-6-5-7-17(10-15)29-2/h3-11,13-14H,12H2,1-2H3
• InChIKey: OPEBEXSVFWZJSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6771352
• LogD (pH = 7.4): 2.2918136
• Log P: 2.3174267
• 摩尔折射率: 127.8576 cm^3
• 极化性: 44.513218 Å^3
• 极化表面积: 64.14 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: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -5.06
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 4