5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase编号: 692864
• 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)OCc1c(C)cccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C22H22N4O2/c1-16-7-5-6-8-17(16)15-28-20-13-26(14-20)21(27)18-11-23-22(24-12-18)25-19-9-3-2-4-10-19/h2-12,20H,13-15H2,1H3,(H,23,24,25)
• InChIKey: XXRFWHGYZFQUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-N-phenylpyrimidin-2-amine
• 别名: 5-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.808913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5455956
• LogD (pH = 7.4): 3.545599
• Log P: 3.545601
• 摩尔折射率: 108.4248 cm^3
• 极化性: 40.789116 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.77
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6