2-(3-methylphenyl)-5-(morpholine-4-carbonyl)pyrimidin-4-ol

• ChemBase编号: 852674
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(C(=O)N2CCOCC2)c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H17N3O3/c1-11-3-2-4-12(9-11)14-17-10-13(15(20)18-14)16(21)19-5-7-22-8-6-19/h2-4,9-10H,5-8H2,1H3,(H,17,18,20)
• InChIKey: OUEPKLCYSUBYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-5-(morpholine-4-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(3-methylphenyl)-5-(morpholine-4-carbonyl)pyrimidin-4-ol
• 别名: 2-(3-methylphenyl)-5-(morpholin-4-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.779138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8510451
• LogD (pH = 7.4): 2.8508723
• Log P: 2.8510487
• 摩尔折射率: 93.4153 cm^3
• 极化性: 31.364225 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.77
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2