2-tert-butyl-4-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 688585
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(c(C(=O)NCCc2[nH]c(=O)cc(n2)C)cnc1C(C)(C)C)O
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C16H21N5O3/c1-9-7-12(22)20-11(19-9)5-6-17-13(23)10-8-18-15(16(2,3)4)21-14(10)24/h7-8H,5-6H2,1-4H3,(H,17,23)(H,18,21,24)(H,19,20,22)
• InChIKey: CWZXHOGIAIBQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.237242
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.188728
• LogD (pH = 7.4): 2.1830678
• Log P: 2.1888058
• 摩尔折射率: 90.6277 cm^3
• 极化性: 33.199852 Å^3
• 极化表面积: 116.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.56
• LOG S: -2.1
• 极化表面积: 120.86 Å^2
• 可自由旋转的化学键: 5