4-{6-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine

• ChemBase编号: 327187
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nc(c(cn1)C)CC)N1CC(c2cc(nc(n2)C)N2CCOCC2)CCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C21H30N6O/c1-4-18-15(2)13-22-21(25-18)27-7-5-6-17(14-27)19-12-20(24-16(3)23-19)26-8-10-28-11-9-26/h12-13,17H,4-11,14H2,1-3H3
• InChIKey: WZORWGYCBUDXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine
• 别名: 4-{6-[1-(4-ethyl-5-methyl-2-pyrimidinyl)-3-piperidinyl]-2-methyl-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9337997
• LogD (pH = 7.4): 3.8215942
• Log P: 3.8609636
• 摩尔折射率: 112.6955 cm^3
• 极化性: 41.487988 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.35
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4