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

• ChemBase编号: 633402
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c1(nc2n(c1CNCC(O)COCC)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCOCC(CNCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)O
• InChI: InChI=1S/C21H28N4O3S/c1-3-28-15-17(26)13-22-14-18-19(23-21-25(18)11-12-29-21)20(27)24(2)10-9-16-7-5-4-6-8-16/h4-8,11-12,17,22,26H,3,9-10,13-15H2,1-2H3
• InChIKey: IHLUTILRYKFQSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.10652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7576753
• LogD (pH = 7.4): 0.9735394
• Log P: 1.6480752
• 摩尔折射率: 126.2599 cm^3
• 极化性: 43.83691 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -3.45
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 9