N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 857678
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(nc(cc1N)O)CCNC(=O)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: Nc1cc(O)nc(n1)CCNC(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-15-7-5-6-10-17(15)18(16-8-3-2-4-9-16)13-21(27)24-12-11-20-25-19(23)14-22(28)26-20/h2-10,14,18H,11-13H2,1H3,(H,24,27)(H3,23,25,26,28)
• InChIKey: APNQONZDHOTUHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.071944
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.0968595
• LogD (pH = 7.4): 4.097172
• Log P: 4.097185
• 摩尔折射率: 111.1656 cm^3
• 极化性: 41.645927 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 7