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

• ChemBase编号: 525167
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n1c(c(C(=O)NCCNc2[nH]c(=O)cc(n2)C)cnc1C(C)(C)C)O
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C16H22N6O3/c1-9-7-11(23)21-15(20-9)18-6-5-17-12(24)10-8-19-14(16(2,3)4)22-13(10)25/h7-8H,5-6H2,1-4H3,(H,17,24)(H,19,22,25)(H2,18,20,21,23)
• InChIKey: LCUMIJVAEDKCEH-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)amino]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子供体: 4
• LogD (pH = 5.5): 2.273644
• LogD (pH = 7.4): 2.287542
• Log P: 2.2958245
• 摩尔折射率: 94.0918 cm^3
• 极化性: 34.35666 Å^3
• 极化表面积: 128.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.094869
• 质子受体: 7

Provided by Chembridge

• 质子供体: 4
• Log P: 0.22
• LOG S: -3.22
• 极化表面积: 132.89 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6