N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 457863
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(c(C(=O)NCc2c(n(nc2)CC)C)cnc1c1cc(ccc1)C)O
• Canonical SMILES: CCn1ncc(c1C)CNC(=O)c1cnc(nc1O)c1cccc(c1)C
• InChI: InChI=1S/C19H21N5O2/c1-4-24-13(3)15(10-22-24)9-21-18(25)16-11-20-17(23-19(16)26)14-7-5-6-12(2)8-14/h5-8,10-11H,4,9H2,1-3H3,(H,21,25)(H,20,23,26)
• InChIKey: MFJNOAKBTJPCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.786086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4827015
• LogD (pH = 7.4): 3.482754
• Log P: 3.4829302
• 摩尔折射率: 122.8584 cm^3
• 极化性: 37.632072 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.14
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5