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

• ChemBase编号: 672257
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(nc(nc(c1)C1CCN(CC1)CCOCCO)C)N1CCOCC1
• Canonical SMILES: OCCOCCN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C18H30N4O3/c1-15-19-17(14-18(20-15)22-7-11-24-12-8-22)16-2-4-21(5-3-16)6-10-25-13-9-23/h14,16,23H,2-13H2,1H3
• InChIKey: BOBVZYVLRJSIJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1150022
• LogD (pH = 7.4): -0.097545244
• Log P: 0.9048129
• 摩尔折射率: 98.8169 cm^3
• 极化性: 37.39489 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: -0.89
• LOG S: 0.01
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7