2-(ethylamino)-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 398673
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)NCCc2cc(OC)ccc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1cccc(c1)OC
• InChI: InChI=1S/C16H20N4O2/c1-3-17-16-19-10-13(11-20-16)15(21)18-8-7-12-5-4-6-14(9-12)22-2/h4-6,9-11H,3,7-8H2,1-2H3,(H,18,21)(H,17,19,20)
• InChIKey: VXSPOGNYSCZFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.71539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.487797
• LogD (pH = 7.4): 1.4878857
• Log P: 1.487887
• 摩尔折射率: 87.4166 cm^3
• 极化性: 31.998205 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.52
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7