4-[4-(4-methylphenyl)-2-[(oxan-4-yl)amino]pyrimidin-5-yl]phenol

• ChemBase编号: 445788
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(cnc(n1)NC1CCOCC1)c1ccc(cc1)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccc(cc1)O)NC1CCOCC1
• InChI: InChI=1S/C22H23N3O2/c1-15-2-4-17(5-3-15)21-20(16-6-8-19(26)9-7-16)14-23-22(25-21)24-18-10-12-27-13-11-18/h2-9,14,18,26H,10-13H2,1H3,(H,23,24,25)
• InChIKey: VSNKDBCKIUVTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylphenyl)-2-[(oxan-4-yl)amino]pyrimidin-5-yl]phenol
• IUPAC传统名: 4-[4-(4-methylphenyl)-2-(oxan-4-ylamino)pyrimidin-5-yl]phenol
• 别名: 4-[4-(4-methylphenyl)-2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.713337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0462327
• LogD (pH = 7.4): 4.050469
• Log P: 4.052643
• 摩尔折射率: 108.2601 cm^3
• 极化性: 43.17948 Å^3
• 极化表面积: 67.27 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: 2
• Log P: 3.61
• LOG S: -4.34
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4