2-{4-methyl-6-[3-(morpholin-4-yl)azetidin-1-yl]pyrimidin-2-yl}phenol

• ChemBase编号: 400284
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(N2CC(N3CCOCC3)C2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H22N4O2/c1-13-10-17(20-18(19-13)15-4-2-3-5-16(15)23)22-11-14(12-22)21-6-8-24-9-7-21/h2-5,10,14,23H,6-9,11-12H2,1H3
• InChIKey: KHAXFTGDYPENCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-6-[3-(morpholin-4-yl)azetidin-1-yl]pyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-methyl-6-[3-(morpholin-4-yl)azetidin-1-yl]pyrimidin-2-yl}phenol
• 别名: 2-[4-methyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.3614235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9150842
• LogD (pH = 7.4): 2.3648734
• Log P: 2.504895
• 摩尔折射率: 104.2427 cm^3
• 极化性: 35.9705 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -0.14
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3