2-(4-methylphenyl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 512168
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(CC2)COCCC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O3/c1-3-10-26-13-15-8-9-23(12-15)20(25)17-11-21-18(22-19(17)24)16-6-4-14(2)5-7-16/h4-7,11,15H,3,8-10,12-13H2,1-2H3,(H,21,22,24)
• InChIKey: JDVUSNFZWHBAIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.787347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9542222
• LogD (pH = 7.4): 3.954053
• Log P: 3.9542258
• 摩尔折射率: 112.2071 cm^3
• 极化性: 38.718918 Å^3
• 极化表面积: 75.55 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: 1.92
• LOG S: -3.43
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6