4-{4-ethyl-6-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidin-2-yl}morpholine

• ChemBase编号: 571107
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1c(nc(cc1N1CCC(c2n(ccn2)CC)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C20H30N6O/c1-3-17-15-18(23-20(22-17)26-11-13-27-14-12-26)25-8-5-16(6-9-25)19-21-7-10-24(19)4-2/h7,10,15-16H,3-6,8-9,11-14H2,1-2H3
• InChIKey: PHZSWOJBAILFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-6-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{4-ethyl-6-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]pyrimidin-2-yl}morpholine
• 别名: 4-{4-ethyl-6-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4113582
• LogD (pH = 7.4): 2.5561867
• Log P: 3.0072532
• 摩尔折射率: 108.9689 cm^3
• 极化性: 40.166466 Å^3
• 极化表面积: 59.31 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.07
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5