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

• ChemBase编号: 393743
• 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)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-27-18-9-5-6-15(12-18)19-10-11-25(19)20(26)16-13-22-21(23-14-16)24-17-7-3-2-4-8-17/h2-9,12-14,19H,10-11H2,1H3,(H,22,23,24)
• InChIKey: ATILXQXPRPYQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-N-phenylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.806351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9814382
• LogD (pH = 7.4): 2.9814417
• Log P: 2.9814434
• 摩尔折射率: 103.6687 cm^3
• 极化性: 39.00903 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: 1.59
• LOG S: -3.19
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5