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

• ChemBase编号: 512084
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(c(C(=O)NC(Cc2[nH]nc(c2)C)C)cnc1c1ccc(cc1)C)O
• Canonical SMILES: CC(NC(=O)c1cnc(nc1O)c1ccc(cc1)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H21N5O2/c1-11-4-6-14(7-5-11)17-20-10-16(19(26)22-17)18(25)21-12(2)8-15-9-13(3)23-24-15/h4-7,9-10,12H,8H2,1-3H3,(H,21,25)(H,23,24)(H,20,22,26)
• InChIKey: ITFWPUJSHZMJMI-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-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.796665
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4996104
• LogD (pH = 7.4): 3.5007534
• Log P: 3.5009394
• 摩尔折射率: 111.4973 cm^3
• 极化性: 37.71196 Å^3

Provided by Chembridge

• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 2.68
• LOG S: -4.05