2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 588154
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(Cc1c(C)nc2n1cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c1-14-16(25-5-3-2-4-17(25)23-14)11-19(26)20-12-15-10-18(22-13-21-15)24-6-8-27-9-7-24/h2-5,10,13H,6-9,11-12H2,1H3,(H,20,26)
• InChIKey: OZYCTTFDKIUUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.770143
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51371473
• LogD (pH = 7.4): 0.20571564
• Log P: 0.23183805
• 摩尔折射率: 103.0032 cm^3
• 极化性: 38.07375 Å^3
• 极化表面积: 84.65 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: -0.65
• LOG S: -2.63
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5