N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(2,5-dimethylphenoxy)propanamide

• ChemBase编号: 373318
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(nc(cc1N)O)CCNC(=O)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)NCCc1nc(N)cc(n1)O)C)C
• InChI: InChI=1S/C17H22N4O3/c1-10-4-5-11(2)13(8-10)24-12(3)17(23)19-7-6-15-20-14(18)9-16(22)21-15/h4-5,8-9,12H,6-7H2,1-3H3,(H,19,23)(H3,18,20,21,22)
• InChIKey: HJKUWUVXRMPCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(2,5-dimethylphenoxy)propanamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(2,5-dimethylphenoxy)propanamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(2,5-dimethylphenoxy)propanamide

理论计算性质

JChem

• Acid pKa: 12.071021
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.917867
• LogD (pH = 7.4): 2.9181793
• Log P: 2.9181924
• 摩尔折射率: 92.6963 cm^3
• 极化性: 34.519577 Å^3
• 极化表面积: 110.36 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: 3
• Log P: 2.38
• LOG S: -3.64
• 极化表面积: 110.36 Å^2
• 可自由旋转的化学键: 6