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

• ChemBase编号: 327036
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C20H22N4O3/c1-14-18(24-8-4-7-21-20(24)22-14)19(25)23-9-10-27-17(13-23)12-15-5-3-6-16(11-15)26-2/h3-8,11,17H,9-10,12-13H2,1-2H3
• InChIKey: PELRTIDUKGIQKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.853313
• LogD (pH = 7.4): 0.85338736
• Log P: 0.8533883
• 摩尔折射率: 102.7059 cm^3
• 极化性: 38.31378 Å^3
• 极化表面积: 68.96 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: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.44
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3