4-hydroxy-N-(oxan-4-yl)-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 539229
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1c(c(C(=O)NC2CCOCC2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NC1CCOCC1
• InChI: InChI=1S/C16H17N3O3/c20-15(18-12-6-8-22-9-7-12)13-10-17-14(19-16(13)21)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,18,20)(H,17,19,21)
• InChIKey: WZLIHKWXSPQXRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.792316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3224726
• LogD (pH = 7.4): 2.3223052
• Log P: 2.3224761
• 摩尔折射率: 92.8784 cm^3
• 极化性: 31.440424 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: 1.46
• LOG S: -2.63
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3