N-ethyl-N-[2-(3-ethylphenoxy)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 549928
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N(CCOc2cc(ccc2)CC)CC)c(nc(nc1)C)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)C)CCOc1cccc(c1)CC
• InChI: InChI=1S/C18H23N3O3/c1-4-14-7-6-8-15(11-14)24-10-9-21(5-2)18(23)16-12-19-13(3)20-17(16)22/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,19,20,22)
• InChIKey: OKJLNPDPWCQTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(3-ethylphenoxy)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(3-ethylphenoxy)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-ethyl-N-[2-(3-ethylphenoxy)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.939036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6689618
• LogD (pH = 7.4): 3.6688452
• Log P: 3.6689672
• 摩尔折射率: 93.4559 cm^3
• 极化性: 35.00291 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.4
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7