2-(4-methylphenyl)-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 624906
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: C(=O)(N1C(c2nccs2)CCC1)c1c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C19H18N4O2S/c1-12-4-6-13(7-5-12)16-21-11-14(17(24)22-16)19(25)23-9-2-3-15(23)18-20-8-10-26-18/h4-8,10-11,15H,2-3,9H2,1H3,(H,21,22,24)
• InChIKey: PYDIDAXGRURXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(4-methylphenyl)-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(4-methylphenyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.778461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.169656
• LogD (pH = 7.4): 4.169649
• Log P: 4.169828
• 摩尔折射率: 110.7751 cm^3
• 极化性: 38.043594 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.49
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3