5-[3-(3-methylphenoxy)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 485600
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-15-6-5-9-18(10-15)27-19-13-25(14-19)20(26)16-11-22-21(23-12-16)24-17-7-3-2-4-8-17/h2-12,19H,13-14H2,1H3,(H,22,23,24)
• InChIKey: FZSQHZLQBCJNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methylphenoxy)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(3-methylphenoxy)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 5-{[3-(3-methylphenoxy)-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): 3.5121477
• LogD (pH = 7.4): 3.512151
• Log P: 3.512153
• 摩尔折射率: 103.3209 cm^3
• 极化性: 38.93711 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: 1.88
• LOG S: -3.43
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5