2-{4-methyl-6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl}phenol

• ChemBase编号: 318028
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(nc(cc(n1)C)c1cc(CN2CCOCC2)ccc1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H23N3O2/c1-16-13-20(24-22(23-16)19-7-2-3-8-21(19)26)18-6-4-5-17(14-18)15-25-9-11-27-12-10-25/h2-8,13-14,26H,9-12,15H2,1H3
• InChIKey: XLQZVQZUUWPJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-methyl-6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl}phenol
• 别名: 2-{4-methyl-6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.4761705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5105484
• LogD (pH = 7.4): 3.5215244
• Log P: 3.5445492
• 摩尔折射率: 117.0872 cm^3
• 极化性: 42.887352 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.0
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4