2-[4-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)-6-methylpyrimidin-2-yl]phenol

• ChemBase编号: 792252
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nc(cc(n1)C)NC1CC2(OCC1)CCOCC2)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NC2CCOC3(C2)CCOCC3)nc(n1)c1ccccc1O
• InChI: InChI=1S/C20H25N3O3/c1-14-12-18(23-19(21-14)16-4-2-3-5-17(16)24)22-15-6-9-26-20(13-15)7-10-25-11-8-20/h2-5,12,15,24H,6-11,13H2,1H3,(H,21,22,23)
• InChIKey: WCIJPHCQRFMYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)-6-methylpyrimidin-2-yl]phenol
• IUPAC传统名: 2-(4-{1,9-dioxaspiro[5.5]undecan-4-ylamino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-[4-(1,9-dioxaspiro[5.5]undec-4-ylamino)-6-methylpyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.3561783
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7816846
• LogD (pH = 7.4): 1.7660482
• Log P: 1.9539303
• 摩尔折射率: 112.0537 cm^3
• 极化性: 38.820934 Å^3
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -2.49
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 3