2-ethyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 388857
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)NCCN(c2cc(ccc2)C)CC)cnc(nc1)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C18H24N4O/c1-4-17-20-12-15(13-21-17)18(23)19-9-10-22(5-2)16-8-6-7-14(3)11-16/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,19,23)
• InChIKey: AVMGTOJJFODART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.185251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9198003
• LogD (pH = 7.4): 3.061532
• Log P: 3.063675
• 摩尔折射率: 94.2561 cm^3
• 极化性: 34.84556 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.84
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7