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

• ChemBase编号: 375987
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1[nH]c2c(c1C)cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H25N5OS/c1-15-16-7-3-4-8-17(16)23-18(15)13-25(2)14-19-20(21(28)26-9-5-6-10-26)24-22-27(19)11-12-29-22/h3-4,7-8,11-12,23H,5-6,9-10,13-14H2,1-2H3
• InChIKey: HIXIRQNJGWBYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1H-indol-2-yl)methyl]{[6-(pyrrolidine-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-(pyrrolidine-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-pyrrolidinylcarbonyl)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): 1.3596798
• LogD (pH = 7.4): 2.8117867
• Log P: 3.0009465
• 摩尔折射率: 128.5912 cm^3
• 极化性: 45.05278 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: 2.44
• LOG S: -4.7
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 5