2-[(2,6-dichlorophenyl)methyl]-5-(2-phenylazetidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 727477
• 分子式: C21H17Cl2N3O2
• 平均质量: 414.28458
• 单一同位素质量: 413.06978216
• SMILES: N1(C(=O)c2c(nc(nc2)Cc2c(Cl)cccc2Cl)O)C(CC1)c1ccccc1
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC1c1ccccc1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C21H17Cl2N3O2/c22-16-7-4-8-17(23)14(16)11-19-24-12-15(20(27)25-19)21(28)26-10-9-18(26)13-5-2-1-3-6-13/h1-8,12,18H,9-11H2,(H,24,25,27)
• InChIKey: ZSCUQYNKLNSBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-(2-phenylazetidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-(2-phenylazetidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(2,6-dichlorobenzyl)-5-[(2-phenylazetidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.848998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.421066
• LogD (pH = 7.4): 5.420918
• Log P: 5.421068
• 摩尔折射率: 110.0236 cm^3
• 极化性: 41.501858 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.93
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4