2-(4-tert-butylphenoxymethyl)-5-(2-phenylazetidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 411928
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(=O)c2c(nc(nc2)COc2ccc(C(C)(C)C)cc2)O)C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC1c1ccccc1)c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C25H27N3O3/c1-25(2,3)18-9-11-19(12-10-18)31-16-22-26-15-20(23(29)27-22)24(30)28-14-13-21(28)17-7-5-4-6-8-17/h4-12,15,21H,13-14,16H2,1-3H3,(H,26,27,29)
• InChIKey: KVJLJNNPIXXMJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-5-(2-phenylazetidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-5-(2-phenylazetidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-[(4-tert-butylphenoxy)methyl]-5-[(2-phenylazetidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.559686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.563871
• LogD (pH = 7.4): 5.5635824
• Log P: 5.5638747
• 摩尔折射率: 120.3201 cm^3
• 极化性: 45.76558 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.23
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6