N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 552323
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: c12nc(cn1CCS2)CNC(=O)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C(NCc1cn2c(n1)SCC2)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H27N5OS/c1-16-3-2-4-18(13-16)24-9-7-23(8-10-24)6-5-19(26)21-14-17-15-25-11-12-27-20(25)22-17/h2-4,13,15H,5-12,14H2,1H3,(H,21,26)
• InChIKey: LYFBAGNMYALVAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.301574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21342063
• LogD (pH = 7.4): 1.5883375
• Log P: 2.365968
• 摩尔折射率: 111.4891 cm^3
• 极化性: 42.3172 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.01
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6