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

• ChemBase编号: 838055
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1n(c(c(c1C)CCNC(=O)c1c(nc(nc1)c1cc(ccc1)C)O)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cnc(nc1O)c1cccc(c1)C)C
• InChI: InChI=1S/C21H25N5O2/c1-5-26-15(4)17(14(3)25-26)9-10-22-20(27)18-12-23-19(24-21(18)28)16-8-6-7-13(2)11-16/h6-8,11-12H,5,9-10H2,1-4H3,(H,22,27)(H,23,24,28)
• InChIKey: BPKUZWSNYGDAIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.792482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9556184
• LogD (pH = 7.4): 3.957757
• Log P: 3.9579575
• 摩尔折射率: 132.2049 cm^3
• 极化性: 41.23412 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: 3.17
• LOG S: -4.67
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6