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

• ChemBase编号: 654761
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(nc2n(c1CNCCCn1cncc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCn1cncc1)ccs2)N1CCCC1
• InChI: InChI=1S/C17H22N6OS/c24-16(22-7-1-2-8-22)15-14(23-10-11-25-17(23)20-15)12-18-4-3-6-21-9-5-19-13-21/h5,9-11,13,18H,1-4,6-8,12H2
• InChIKey: NXIUHUNKKKARKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.045187
• LogD (pH = 7.4): -0.9254501
• Log P: 0.32812756
• 摩尔折射率: 109.4846 cm^3
• 极化性: 36.708805 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.57
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7