3-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-(5-tert-butyl-2-methoxyphenyl)urea

• ChemBase编号: 480552
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(nc(cc1N)O)CCNC(=O)Nc1cc(C(C)(C)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCc1nc(N)cc(n1)O)C(C)(C)C
• InChI: InChI=1S/C18H25N5O3/c1-18(2,3)11-5-6-13(26-4)12(9-11)21-17(25)20-8-7-15-22-14(19)10-16(24)23-15/h5-6,9-10H,7-8H2,1-4H3,(H2,20,21,25)(H3,19,22,23,24)
• InChIKey: ZPHYDOWRWYIMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-(5-tert-butyl-2-methoxyphenyl)urea
• IUPAC传统名: 3-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-(5-tert-butyl-2-methoxyphenyl)urea
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-N'-(5-tert-butyl-2-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.724899
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.310271
• LogD (pH = 7.4): 3.310573
• Log P: 3.3105972
• 摩尔折射率: 102.4188 cm^3
• 极化性: 37.563847 Å^3
• 极化表面积: 122.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.07
• LOG S: -3.59
• 极化表面积: 122.39 Å^2
• 可自由旋转的化学键: 6