5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 781001
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C22H22N4O2/c1-15-7-6-8-16(2)20(15)28-19-13-26(14-19)21(27)17-11-23-22(24-12-17)25-18-9-4-3-5-10-18/h3-12,19H,13-14H2,1-2H3,(H,23,24,25)
• InChIKey: KAIAEGRYEJXOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.808889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.025569
• LogD (pH = 7.4): 4.0255723
• Log P: 4.025574
• 摩尔折射率: 108.3621 cm^3
• 极化性: 40.702866 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.93
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5