N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 749562
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC(c1ccc(cc1)C(C)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C(C)C)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-15(2)16-5-7-17(8-6-16)20(9-11-27)26-22(28)19-13-24-21(25-14-19)18-4-3-10-23-12-18/h3-8,10,12-15,20,27H,9,11H2,1-2H3,(H,26,28)
• InChIKey: ISZWQFZPVIIYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.188903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5648737
• LogD (pH = 7.4): 2.5730867
• Log P: 2.5731936
• 摩尔折射率: 119.5829 cm^3
• 极化性: 41.94017 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.39
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7