3-(3-{[({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 404486
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNCc1cn(c2c1cccc2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C20H23N5OS/c1-13-14(2)27-20-23-16(12-25(13)20)10-22-9-15-11-24(8-7-19(21)26)18-6-4-3-5-17(15)18/h3-6,11-12,22H,7-10H2,1-2H3,(H2,21,26)
• InChIKey: UOAICNZRNOVHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}indol-1-yl)propanamide
• 别名: 3-[3-({[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.473337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2719306
• LogD (pH = 7.4): 1.4628222
• Log P: 2.2334583
• 摩尔折射率: 119.6462 cm^3
• 极化性: 42.2194 Å^3
• 极化表面积: 77.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -4.63
• 极化表面积: 77.35 Å^2
• 可自由旋转的化学键: 7