2-(4-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}morpholin-2-yl)ethan-1-ol

• ChemBase编号: 671770
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(OCC1)CCO)C(=O)N1CCCC1
• Canonical SMILES: OCCC1OCCN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O3/c24-11-6-15-13-21(10-12-26-15)14-16-18(19(25)22-7-3-4-8-22)20-17-5-1-2-9-23(16)17/h1-2,5,9,15,24H,3-4,6-8,10-14H2
• InChIKey: LZFLDONRBJDLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}morpholin-2-yl)ethanol
• 别名: 2-(4-{[2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}morpholin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.8879385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5893567
• LogD (pH = 7.4): -0.09038713
• Log P: -0.07828812
• 摩尔折射率: 100.2998 cm^3
• 极化性: 37.783894 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.15
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5