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

• ChemBase编号: 362559
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)O)C(=O)N(CCCn1nccc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(CCCn1cccn1)C
• InChI: InChI=1S/C19H21N5O2/c1-14-5-7-15(8-6-14)17-20-13-16(18(25)22-17)19(26)23(2)10-4-12-24-11-3-9-21-24/h3,5-9,11,13H,4,10,12H2,1-2H3,(H,20,22,25)
• InChIKey: BLWXBMVTROYXPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.790623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3540103
• LogD (pH = 7.4): 3.3539765
• Log P: 3.35415
• 摩尔折射率: 122.1986 cm^3
• 极化性: 37.79252 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 1.47
• LOG S: -3.02
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6