4-ethyl-5-methyl-6-[3-(morpholin-4-yl)azetidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 397666
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(N2CC(C2)N2CCOCC2)nc(nc(c1C)CC)N
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C14H23N5O/c1-3-12-10(2)13(17-14(15)16-12)19-8-11(9-19)18-4-6-20-7-5-18/h11H,3-9H2,1-2H3,(H2,15,16,17)
• InChIKey: NEPSEDHNWUEDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-[3-(morpholin-4-yl)azetidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-[3-(morpholin-4-yl)azetidin-1-yl]pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.778917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41976148
• LogD (pH = 7.4): 1.2293979
• Log P: 1.6358105
• 摩尔折射率: 81.1652 cm^3
• 极化性: 29.84455 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -0.87
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3