4-(4-ethyl-6-{[1-(morpholin-4-yl)hex-5-en-2-yl]oxy}pyrimidin-2-yl)morpholine

• ChemBase编号: 599298
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(nc(cc(n1)CC)OC(CN1CCOCC1)CCC=C)N1CCOCC1
• Canonical SMILES: C=CCCC(Oc1cc(CC)nc(n1)N1CCOCC1)CN1CCOCC1
• InChI: InChI=1S/C20H32N4O3/c1-3-5-6-18(16-23-7-11-25-12-8-23)27-19-15-17(4-2)21-20(22-19)24-9-13-26-14-10-24/h3,15,18H,1,4-14,16H2,2H3
• InChIKey: BDJMLPFTKHBSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-6-{[1-(morpholin-4-yl)hex-5-en-2-yl]oxy}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(4-ethyl-6-{[1-(morpholin-4-yl)hex-5-en-2-yl]oxy}pyrimidin-2-yl)morpholine
• 别名: 4-(4-ethyl-6-{[1-(morpholin-4-ylmethyl)pent-4-en-1-yl]oxy}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8672947
• LogD (pH = 7.4): 3.1204166
• Log P: 3.211148
• 摩尔折射率: 107.449 cm^3
• 极化性: 40.963367 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.73
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 9