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

• ChemBase编号: 765150
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nc(cc(n1)CC)c1ccc(C(N2CCOCC2)C)cc1)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-20-16-21(24-22(23-20)26-10-14-28-15-11-26)19-6-4-18(5-7-19)17(2)25-8-12-27-13-9-25/h4-7,16-17H,3,8-15H2,1-2H3
• InChIKey: NTYPDRCRMDFHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(4-ethyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-yl)morpholine
• 别名: 4-{4-ethyl-6-[4-(1-morpholin-4-ylethyl)phenyl]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): 1.6625447
• LogD (pH = 7.4): 3.2988696
• Log P: 3.6225178
• 摩尔折射率: 112.19 cm^3
• 极化性: 44.106033 Å^3
• 极化表面积: 50.72 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: 3.43
• LOG S: -3.91
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5