N-methyl-5-({[(4-methylphenyl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 515578
• 分子式: C24H26N4OS
• 平均质量: 418.55444
• 单一同位素质量: 418.18273247
• SMILES: c1(nc2n(c1CNCc1ccc(cc1)C)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)CNCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H26N4OS/c1-18-8-10-20(11-9-18)16-25-17-21-22(26-24-28(21)14-15-30-24)23(29)27(2)13-12-19-6-4-3-5-7-19/h3-11,14-15,25H,12-13,16-17H2,1-2H3
• InChIKey: MJDJFNCRJUYRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[(4-methylphenyl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-({[(4-methylphenyl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-{[(4-methylbenzyl)amino]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8316917
• LogD (pH = 7.4): 3.5601416
• Log P: 4.2064724
• 摩尔折射率: 134.1591 cm^3
• 极化性: 46.49372 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.13
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 8