5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-4-phenylpyrimidin-2-amine

• ChemBase编号: 769230
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(C(=O)N2CC(C2)Oc2c(C)cccc2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C21H20N4O2/c1-14-7-5-6-10-18(14)27-16-12-25(13-16)20(26)17-11-23-21(22)24-19(17)15-8-3-2-4-9-15/h2-11,16H,12-13H2,1H3,(H2,22,23,24)
• InChIKey: AWNKGOGUKXFJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-4-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-4-phenylpyrimidin-2-amine
• 别名: 5-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-4-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.802846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2751496
• LogD (pH = 7.4): 3.2763612
• Log P: 3.2763767
• 摩尔折射率: 104.2993 cm^3
• 极化性: 40.303825 Å^3
• 极化表面积: 81.34 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.44
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4