2-[(3-fluorophenyl)methyl]-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}morpholine

• ChemBase编号: 647729
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H19FN4O2/c1-13-17(24-7-3-6-21-19(24)22-13)18(25)23-8-9-26-16(12-23)11-14-4-2-5-15(20)10-14/h2-7,10,16H,8-9,11-12H2,1H3
• InChIKey: BLYKKDMHLOJDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}morpholine
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}morpholine
• 别名: 3-{[2-(3-fluorobenzyl)-4-morpholinyl]carbonyl}-2-methylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1536863
• LogD (pH = 7.4): 1.1537606
• Log P: 1.1537615
• 摩尔折射率: 96.4591 cm^3
• 极化性: 35.484573 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.57
• LOG S: -4.04
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3