4-[(3-{2-tert-butylimidazo[1,2-a]pyrimidin-3-yl}phenyl)methyl]morpholine

• ChemBase编号: 836152
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12nc(c(n1cccn2)c1cc(CN2CCOCC2)ccc1)C(C)(C)C
• Canonical SMILES: CC(c1nc2n(c1c1cccc(c1)CN1CCOCC1)cccn2)(C)C
• InChI: InChI=1S/C21H26N4O/c1-21(2,3)19-18(25-9-5-8-22-20(25)23-19)17-7-4-6-16(14-17)15-24-10-12-26-13-11-24/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: KRTJGWAYPNDGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{2-tert-butylimidazo[1,2-a]pyrimidin-3-yl}phenyl)methyl]morpholine
• IUPAC传统名: 4-[(3-{2-tert-butylimidazo[1,2-a]pyrimidin-3-yl}phenyl)methyl]morpholine
• 别名: 2-tert-butyl-3-[3-(morpholin-4-ylmethyl)phenyl]imidazo[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): 1.5304575
• LogD (pH = 7.4): 2.8863642
• Log P: 3.0283244
• 摩尔折射率: 105.7144 cm^3
• 极化性: 41.361145 Å^3
• 极化表面积: 42.66 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.05
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4