4,5-dimethyl-6-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 751081
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(N2CC(C2)OCc2c(C)cccc2)nc(nc(c1C)C)N
• Canonical SMILES: Nc1nc(C)c(c(n1)N1CC(C1)OCc1ccccc1C)C
• InChI: InChI=1S/C17H22N4O/c1-11-6-4-5-7-14(11)10-22-15-8-21(9-15)16-12(2)13(3)19-17(18)20-16/h4-7,15H,8-10H2,1-3H3,(H2,18,19,20)
• InChIKey: MJXMPIPUDVDMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4,5-dimethyl-6-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}pyrimidin-2-amine
• 别名: 4,5-dimethyl-6-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.7988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5596199
• LogD (pH = 7.4): 2.8305314
• Log P: 3.3260496
• 摩尔折射率: 90.142 cm^3
• 极化性: 33.024284 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.89
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4