(1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

• ChemBase编号: 643362
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1C(C=CC1)CO)C(=O)N1CCOCC1
• Canonical SMILES: OCC1C=CCN1Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c1-14-4-2-7-23-16(12-22-6-3-5-15(22)13-24)17(20-18(14)23)19(25)21-8-10-26-11-9-21/h2-5,7,15,24H,6,8-13H2,1H3
• InChIKey: DCNSPMUZIVZULT-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}-2,5-dihydro-1H-pyrrol-2-yl)methanol
• IUPAC传统名: (1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2,5-dihydropyrrol-2-yl)methanol
• 别名: (1-{[8-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.069221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1259304
• LogD (pH = 7.4): 0.19615376
• Log P: 0.3250668
• 摩尔折射率: 101.2842 cm^3
• 极化性: 37.46301 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.77
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4