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

• ChemBase编号: 578166
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCOC(C1)CCc1ccccc1)cccn2
• InChI: InChI=1S/C20H22N4O2/c1-15-18(24-11-5-10-21-20(24)22-15)19(25)23-12-13-26-17(14-23)9-8-16-6-3-2-4-7-16/h2-7,10-11,17H,8-9,12-14H2,1H3
• InChIKey: AGCCOEPQEJILQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.81
• LOG S: -4.06
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 100.8437 cm^3
• 极化性: 37.54792 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4555529
• LogD (pH = 7.4): 1.4556273
• Log P: 1.4556283