N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 424481
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1nc(nc(c1)O)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C13H17N5O2/c1-3-4-9-5-11(18-17-9)13(20)14-7-10-6-12(19)16-8(2)15-10/h5-6H,3-4,7H2,1-2H3,(H,14,20)(H,17,18)(H,15,16,19)
• InChIKey: NDWXKZYDCQWLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.789064
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2524085
• LogD (pH = 7.4): 1.2508414
• Log P: 1.2525626
• 摩尔折射率: 75.0909 cm^3
• 极化性: 27.495977 Å^3
• 极化表面积: 103.79 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: 3
• Log P: -1.02
• LOG S: -1.65
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5