N-methyl-6-(4-methylphenyl)-N-[1-(pyridin-3-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 769695
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)C)sc1)C(=O)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C)C)c1cccnc1
• InChI: InChI=1S/C22H22N4OS/c1-4-19(17-6-5-11-23-12-17)25(3)21(27)20-14-28-22-24-18(13-26(20)22)16-9-7-15(2)8-10-16/h5-14,19H,4H2,1-3H3
• InChIKey: NYINZTAWNNLSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(4-methylphenyl)-N-[1-(pyridin-3-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-6-(4-methylphenyl)-N-[1-(pyridin-3-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-6-(4-methylphenyl)-N-(1-pyridin-3-ylpropyl)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): 3.9334302
• LogD (pH = 7.4): 4.002666
• Log P: 4.0036397
• 摩尔折射率: 123.4656 cm^3
• 极化性: 43.588116 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: 3.94
• LOG S: -4.11
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5