5-[4-(3-methoxypropyl)piperazine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 357092
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CCN(CC2)CCCOC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N4O3/c1-15-4-6-16(7-5-15)18-21-14-17(19(25)22-18)20(26)24-11-9-23(10-12-24)8-3-13-27-2/h4-7,14H,3,8-13H2,1-2H3,(H,21,22,25)
• InChIKey: HUQIBEGQSPWJQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.787444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3875042
• LogD (pH = 7.4): 2.7700076
• Log P: 2.9249716
• 摩尔折射率: 116.2998 cm^3
• 极化性: 40.246864 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.87
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6