[4-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 384158
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(nc(cc1N(CC1(CO)CCOCC1)C)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N(CC1(CO)CCOCC1)C
• InChI: InChI=1S/C18H30N4O3/c1-3-15-12-16(20-17(19-15)22-6-10-25-11-7-22)21(2)13-18(14-23)4-8-24-9-5-18/h12,23H,3-11,13-14H2,1-2H3
• InChIKey: UAWYWPZNILRGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl](methyl)amino}methyl)oxan-4-yl]methanol
• 别名: (4-{[(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.062669
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.020527702
• LogD (pH = 7.4): 1.3471564
• Log P: 1.6714889
• 摩尔折射率: 99.5982 cm^3
• 极化性: 37.092503 Å^3
• 极化表面积: 70.95 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.05
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 6