5-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 566480
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(CC(Oc2c(CC)cccc2)C1)Cc1cnc(nc1)NC(C)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C19H26N4O/c1-4-16-7-5-6-8-18(16)24-17-12-23(13-17)11-15-9-20-19(21-10-15)22-14(2)3/h5-10,14,17H,4,11-13H2,1-3H3,(H,20,21,22)
• InChIKey: SHNWVYYRGJZDON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-N-isopropylpyrimidin-2-amine
• 别名: 5-{[3-(2-ethylphenoxy)-1-azetidinyl]methyl}-N-isopropyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.503521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9258273
• LogD (pH = 7.4): 3.3954291
• Log P: 3.406361
• 摩尔折射率: 98.4678 cm^3
• 极化性: 37.244946 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.12
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7