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

• ChemBase编号: 433068
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-13-10-14(2)24(23-13)9-8-20-18(25)16-11-21-17(22-19(16)26)12-27-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,25)(H,21,22,26)
• InChIKey: SWHSOQBLSGWGMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.57157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5447702
• LogD (pH = 7.4): 2.5474317
• Log P: 2.5477533
• 摩尔折射率: 112.3119 cm^3
• 极化性: 37.737125 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.77
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7