4-hydroxy-2-(4-methylphenyl)-N-(oxan-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 673697
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c(c(C(=O)NC2COCCC2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NC1CCCOC1
• InChI: InChI=1S/C17H19N3O3/c1-11-4-6-12(7-5-11)15-18-9-14(17(22)20-15)16(21)19-13-3-2-8-23-10-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,19,21)(H,18,20,22)
• InChIKey: VKJCOAJIAQMZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(4-methylphenyl)-N-(oxan-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(4-methylphenyl)-N-(oxan-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(4-methylphenyl)-N-(tetrahydro-2H-pyran-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.79444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2247677
• LogD (pH = 7.4): 3.2246013
• Log P: 3.2247713
• 摩尔折射率: 97.6988 cm^3
• 极化性: 33.201134 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 1.97
• LOG S: -3.17
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3