[(5-fluoro-1H-indol-2-yl)methyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 402626
• 分子式: C22H24FN5OS
• 平均质量: 425.5222632
• 单一同位素质量: 425.16855963
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)Cc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C22H24FN5OS/c1-26(13-17-12-15-11-16(23)5-6-18(15)24-17)14-19-20(25-22-28(19)9-10-30-22)21(29)27-7-3-2-4-8-27/h5-6,9-12,24H,2-4,7-8,13-14H2,1H3
• InChIKey: AJAUTXCFAQRXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-methyl-N-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 15.73342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5455022
• LogD (pH = 7.4): 2.9232535
• Log P: 3.0747957
• 摩尔折射率: 128.3674 cm^3
• 极化性: 44.79225 Å^3
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.83
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 5