4-{4-ethyl-6-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]pyrimidin-2-yl}morpholine

• ChemBase编号: 852597
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(nc(cc1N1CC(Cn2cncc2)CCC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H28N6O/c1-2-17-12-18(22-19(21-17)24-8-10-26-11-9-24)25-6-3-4-16(14-25)13-23-7-5-20-15-23/h5,7,12,15-16H,2-4,6,8-11,13-14H2,1H3
• InChIKey: SJOPGQNGHDETCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-6-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{4-ethyl-6-[3-(imidazol-1-ylmethyl)piperidin-1-yl]pyrimidin-2-yl}morpholine
• 别名: 4-{4-ethyl-6-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]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): 0.39809656
• LogD (pH = 7.4): 2.189596
• Log P: 2.5697184
• 摩尔折射率: 104.2236 cm^3
• 极化性: 38.405518 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: 2.66
• LOG S: -4.07
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5