2-cyclopropyl-4-hydroxy-N-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 482439
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(ncc(c1)C(NC(=O)c1c(nc(nc1)C1CC1)O)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(NC(=O)c1cnc(nc1O)C1CC1)C
• InChI: InChI=1S/C20H21N5O3/c1-12(14-9-22-25(11-14)16-5-3-4-6-17(16)28-2)23-19(26)15-10-21-18(13-7-8-13)24-20(15)27/h3-6,9-13H,7-8H2,1-2H3,(H,23,26)(H,21,24,27)
• InChIKey: GJYRPGRAOKELME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-{1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-{1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.892252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.214626
• LogD (pH = 7.4): 3.214522
• Log P: 3.214658
• 摩尔折射率: 104.8717 cm^3
• 极化性: 39.59173 Å^3
• 极化表面积: 102.16 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: 6
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.08
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6