2-tert-butyl-4-hydroxy-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 595385
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: n1c(c(C(=O)NCC(COc2cc(OC)ccc2)O)cnc1C(C)(C)C)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1cnc(nc1O)C(C)(C)C)O
• InChI: InChI=1S/C19H25N3O5/c1-19(2,3)18-21-10-15(17(25)22-18)16(24)20-9-12(23)11-27-14-7-5-6-13(8-14)26-4/h5-8,10,12,23H,9,11H2,1-4H3,(H,20,24)(H,21,22,25)
• InChIKey: IXCYLJBSITZQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.886176
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.1117737
• LogD (pH = 7.4): 3.1116395
• Log P: 3.111777
• 摩尔折射率: 100.2965 cm^3
• 极化性: 38.26313 Å^3
• 极化表面积: 113.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.73
• 极化表面积: 113.8 Å^2
• 可自由旋转的化学键: 8