N-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3-dihydro-1H-inden-1-amine

• ChemBase编号: 416924
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(nc2n(c1CNC1c3c(CC1)cccc3)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC1CCc3c1cccc3)ccs2)N1CCCC1
• InChI: InChI=1S/C20H22N4OS/c25-19(23-9-3-4-10-23)18-17(24-11-12-26-20(24)22-18)13-21-16-8-7-14-5-1-2-6-15(14)16/h1-2,5-6,11-12,16,21H,3-4,7-10,13H2
• InChIKey: ZYAZQMASJLGRRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3-dihydro-1H-inden-1-amine
• IUPAC传统名: N-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3-dihydro-1H-inden-1-amine
• 别名: 2,3-dihydro-1H-inden-1-yl{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17152806
• LogD (pH = 7.4): 1.9055007
• Log P: 2.6299384
• 摩尔折射率: 114.8721 cm^3
• 极化性: 39.127705 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.32
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4