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

• ChemBase编号: 429737
• 分子式: C21H25N7OS
• 平均质量: 423.5345
• 单一同位素质量: 423.18412946
• SMILES: c1(nc2n(c1CNC(Cn1ncnc1)C)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC(Cn1cncn1)NCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H25N7OS/c1-16(13-27-15-22-14-24-27)23-12-18-19(25-21-28(18)10-11-30-21)20(29)26(2)9-8-17-6-4-3-5-7-17/h3-7,10-11,14-16,23H,8-9,12-13H2,1-2H3
• InChIKey: RSVDUNXQEZOUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-5-({[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-5-({[1-(1,2,4-triazol-1-yl)propan-2-yl]amino}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-({[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3697267
• LogD (pH = 7.4): 1.3484937
• Log P: 1.9282141
• 摩尔折射率: 141.0906 cm^3
• 极化性: 44.281456 Å^3
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.72
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 9