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

• ChemBase编号: 412763
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1[nH]c2c(c1C)cccc2)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C23H27N5OS/c1-16-17-8-4-5-9-18(17)24-19(16)14-26(2)15-20-21(25-23-28(20)12-13-30-23)22(29)27-10-6-3-7-11-27/h4-5,8-9,12-13,24H,3,6-7,10-11,14-15H2,1-2H3
• InChIKey: PRSUHWQMEAJPPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.766651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8042483
• LogD (pH = 7.4): 3.2563553
• Log P: 3.4455152
• 摩尔折射率: 133.1922 cm^3
• 极化性: 46.895454 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: 3.0
• LOG S: -4.88
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 5