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

• ChemBase编号: 400789
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: c1(n2c(nc(c2)c2ccccc2)sc1)C(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1csc2n1cc(n2)c1ccccc1)C)C
• InChI: InChI=1S/C22H22N4OS/c1-15-9-10-23-18(11-15)12-16(2)25(3)21(27)20-14-28-22-24-19(13-26(20)22)17-7-5-4-6-8-17/h4-11,13-14,16H,12H2,1-3H3
• InChIKey: UKVMYETXPVASCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-6-phenylimidazo[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): 3.6007426
• LogD (pH = 7.4): 3.7963831
• Log P: 3.7996018
• 摩尔折射率: 123.1188 cm^3
• 极化性: 43.591236 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 3.82
• LOG S: -4.01
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5