N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 768713
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c1(nnc(o1)CC)CN(C(=O)c1cnc(nc1)NCC)CC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1nnc(o1)CC)CC
• InChI: InChI=1S/C14H20N6O2/c1-4-11-18-19-12(22-11)9-20(6-3)13(21)10-7-16-14(15-5-2)17-8-10/h7-8H,4-6,9H2,1-3H3,(H,15,16,17)
• InChIKey: FVJJHLVWBROVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-ethyl-2-(ethylamino)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.315465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18449894
• LogD (pH = 7.4): -0.18441328
• Log P: -0.18441218
• 摩尔折射率: 85.1639 cm^3
• 极化性: 30.113737 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.49
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 7