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

• ChemBase编号: 527750
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: n1c(noc1CN(C(=O)c1cnc(nc1)NCC)C)c1ccncc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C16H17N7O2/c1-3-18-16-19-8-12(9-20-16)15(24)23(2)10-13-21-14(22-25-13)11-4-6-17-7-5-11/h4-9H,3,10H2,1-2H3,(H,18,19,20)
• InChIKey: XWROVCKPWOZJDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.318196
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6154747
• LogD (pH = 7.4): 0.6161021
• Log P: 0.61611015
• 摩尔折射率: 104.2924 cm^3
• 极化性: 34.018417 Å^3
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.91
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 6