N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 860060
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(C(=O)N(C2CC(OCC2)(C)C)CC)c(nc(nc1)C)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H23N3O3/c1-5-18(11-6-7-21-15(3,4)8-11)14(20)12-9-16-10(2)17-13(12)19/h9,11H,5-8H2,1-4H3,(H,16,17,19)
• InChIKey: FLFDNGBCCMUTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6299373
• LogD (pH = 7.4): 1.6298202
• Log P: 1.6299427
• 摩尔折射率: 80.794 cm^3
• 极化性: 30.326895 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 0.38
• LOG S: -1.66
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3