N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 380630
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H17N5O2/c1-12-18-9-15(17(24)21-12)16(23)19-7-14-8-20-22(11-14)10-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,19,23)(H,18,21,24)
• InChIKey: VNGGIFLJMIOTPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.940264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3592422
• LogD (pH = 7.4): 2.359193
• Log P: 2.3593154
• 摩尔折射率: 101.7448 cm^3
• 极化性: 33.364174 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: 1.07
• LOG S: -2.47
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5