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

• ChemBase编号: 749789
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1nc(nc(c1)O)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H21N5O2/c1-9(2)14-16-5-6-20(14)10(3)15(22)17-8-12-7-13(21)19-11(4)18-12/h5-7,9-10H,8H2,1-4H3,(H,17,22)(H,18,19,21)
• InChIKey: OFHFECIRLPPYKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.923414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.72681946
• LogD (pH = 7.4): 1.6164187
• Log P: 1.7522433
• 摩尔折射率: 82.5225 cm^3
• 极化性: 31.368359 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.7
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5