4-(5-{1-[(2-methoxyphenyl)methyl]-1H-imidazol-2-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 679762
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(c2cnc(nc2)N2CCOCC2)ncc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ccnc1c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H21N5O2/c1-25-17-5-3-2-4-15(17)14-24-7-6-20-18(24)16-12-21-19(22-13-16)23-8-10-26-11-9-23/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: UBMQGVYAJLDJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(2-methoxyphenyl)methyl]-1H-imidazol-2-yl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{1-[(2-methoxyphenyl)methyl]imidazol-2-yl}pyrimidin-2-yl)morpholine
• 别名: 4-{5-[1-(2-methoxybenzyl)-1H-imidazol-2-yl]pyrimidin-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9080325
• LogD (pH = 7.4): 2.3050797
• Log P: 2.314843
• 摩尔折射率: 110.2003 cm^3
• 极化性: 37.96525 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 2.04
• LOG S: -3.5
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5