N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 722436
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)Nc1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H26N4O2/c1-4-24(17-10-11-26-20(2,3)12-17)18(25)15-13-21-19(22-14-15)23-16-8-6-5-7-9-16/h5-9,13-14,17H,4,10-12H2,1-3H3,(H,21,22,23)
• InChIKey: VXXDMMYYURSFSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.809971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.48158
• LogD (pH = 7.4): 2.4815836
• Log P: 2.4815855
• 摩尔折射率: 102.3074 cm^3
• 极化性: 38.644474 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5