methyl({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})[1-(1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 383726
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c(n2c(n1)cccc2)CN(C(c1scnc1)C)C)C(=O)N1CCCC1
• Canonical SMILES: CN(C(c1cncs1)C)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H23N5OS/c1-14(16-11-20-13-26-16)22(2)12-15-18(19(25)23-8-5-6-9-23)21-17-7-3-4-10-24(15)17/h3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3
• InChIKey: BTBTUOKGFMYOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})[1-(1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})[1-(1,3-thiazol-5-yl)ethyl]amine
• 别名: N-methyl-N-{[2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-(1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28667545
• LogD (pH = 7.4): 1.5372943
• Log P: 1.6428679
• 摩尔折射率: 104.4213 cm^3
• 极化性: 39.033463 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5