N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 753486
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-15-23-13-17(19(26)24-15)18(25)22-11-9-21(16-7-5-4-6-8-16)10-12-27-20(2,3)14-21/h4-8,13H,9-12,14H2,1-3H3,(H,22,25)(H,23,24,26)
• InChIKey: BJCXSQHOYFAGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.948151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.338451
• LogD (pH = 7.4): 3.3383372
• Log P: 3.3384564
• 摩尔折射率: 105.2148 cm^3
• 极化性: 39.88456 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.26
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5