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

• ChemBase编号: 771150
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-12(8-14-9-13(2)23-24-14)21-18(25)16-10-20-17(22-19(16)26)11-27-15-6-4-3-5-7-15/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,25)(H,23,24)(H,20,22,26)
• InChIKey: CILBSQIOISQRNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.573353
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6446033
• LogD (pH = 7.4): 2.6456327
• Log P: 2.6459324
• 摩尔折射率: 101.6315 cm^3
• 极化性: 37.81286 Å^3
• 极化表面积: 113.02 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: 3
• Log P: 1.96
• LOG S: -3.55
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 7