1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}azetidin-3-ol

• ChemBase编号: 490622
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(C1)O)C(=O)N1CCOCC1
• Canonical SMILES: OC1CN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H22N4O3/c1-12-3-2-4-21-14(11-19-9-13(22)10-19)15(18-16(12)21)17(23)20-5-7-24-8-6-20/h2-4,13,22H,5-11H2,1H3
• InChIKey: PTCDWCBDDXDMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}azetidin-3-ol
• IUPAC传统名: 1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}azetidin-3-ol
• 别名: 1-{[8-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.792357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5205552
• LogD (pH = 7.4): -0.2080178
• Log P: -0.20214888
• 摩尔折射率: 90.9656 cm^3
• 极化性: 34.038475 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.69
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3