4-(1-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}ethyl)morpholine

• ChemBase编号: 710630
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c(nccc1c1c(nc(cc1)C)C)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C23H26N4O/c1-16-4-9-21(17(2)25-16)22-10-11-24-23(26-22)20-7-5-19(6-8-20)18(3)27-12-14-28-15-13-27/h4-11,18H,12-15H2,1-3H3
• InChIKey: DAGWCNVXDMJRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}ethyl)morpholine
• IUPAC传统名: 4-(1-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}ethyl)morpholine
• 别名: 4-(1-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3284404
• LogD (pH = 7.4): 3.3748364
• Log P: 3.6597023
• 摩尔折射率: 121.9597 cm^3
• 极化性: 45.006737 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.49
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4