N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 758312
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1nc(nc(c1)O)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H23N5O2/c1-10(2)15-17-7-8-21(15)11(3)16(23)18-6-5-13-9-14(22)20-12(4)19-13/h7-11H,5-6H2,1-4H3,(H,18,23)(H,19,20,22)
• InChIKey: VFGQOYBGZWSSFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.008173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9175939
• LogD (pH = 7.4): 1.8072101
• Log P: 1.9430237
• 摩尔折射率: 87.2219 cm^3
• 极化性: 33.204372 Å^3
• 极化表面积: 92.93 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: 2
• Log P: -0.92
• LOG S: -2.04
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6