2-(2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethoxy)ethan-1-ol

• ChemBase编号: 742547
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(nc(nc(c1)C1CN(CCC1)CCOCCO)C)N1CCOCC1
• Canonical SMILES: OCCOCCN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C18H30N4O3/c1-15-19-17(13-18(20-15)22-6-10-24-11-7-22)16-3-2-4-21(14-16)5-9-25-12-8-23/h13,16,23H,2-12,14H2,1H3
• InChIKey: YRMKXCDCFHYMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethoxy)ethanol
• 别名: 2-(2-{3-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}ethoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5212439
• LogD (pH = 7.4): 0.32583985
• Log P: 1.0507525
• 摩尔折射率: 98.6629 cm^3
• 极化性: 37.394516 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -0.33
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7