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

• ChemBase编号: 854190
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1n(c(cc1C)C)CCCNC(=O)c1c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C20H23N5O3/c1-14-11-15(2)25(24-14)10-6-9-21-19(26)17-12-22-18(23-20(17)27)13-28-16-7-4-3-5-8-16/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3,(H,21,26)(H,22,23,27)
• InChIKey: CTSLFVHPZPXTQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.573465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6177456
• LogD (pH = 7.4): 2.6204872
• Log P: 2.6208088
• 摩尔折射率: 117.1773 cm^3
• 极化性: 39.57227 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.06
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8