4-{1-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine

• ChemBase编号: 821077
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1c(N2CCN(CC(N3CCOCC3)(C)C)CC2)cc(nc1OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H31N5O3/c1-18(2,23-9-11-26-12-10-23)14-21-5-7-22(8-6-21)15-13-16(24-3)20-17(19-15)25-4/h13H,5-12,14H2,1-4H3
• InChIKey: LFMBAPNNACYXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine
• IUPAC传统名: 4-{1-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine
• 别名: 4-{2-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-1,1-dimethylethyl}morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.6278794
• LogD (pH = 7.4): 1.178092
• Log P: 2.0545533
• 摩尔折射率: 102.851 cm^3
• 极化性: 39.12703 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.31
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 6