N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 714641
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: n1c(c(C(=O)NCCc2nc(cc(n2)O)N)cnc1C(C)(C)C)O
• Canonical SMILES: Nc1nc(CCNC(=O)c2cnc(nc2O)C(C)(C)C)nc(c1)O
• InChI: InChI=1S/C15H20N6O3/c1-15(2,3)14-18-7-8(13(24)21-14)12(23)17-5-4-10-19-9(16)6-11(22)20-10/h6-7H,4-5H2,1-3H3,(H,17,23)(H,18,21,24)(H3,16,19,20,22)
• InChIKey: WJEAVSGHHJYFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• 极化性: 32.603207 Å^3
• 极化表面积: 147.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.861475
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 2.9941835
• LogD (pH = 7.4): 2.9943626
• Log P: 2.9945126
• 摩尔折射率: 90.1139 cm^3

Provided by Chembridge

• 极化表面积: 147.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 4
• Log P: 0.02
• LOG S: -2.95