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

• ChemBase编号: 667247
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(noc1CCNC(=O)c1c(nc(nc1)N(C)C)C)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H19N7O2/c1-11-13(10-20-17(21-11)24(2)3)16(25)19-8-6-14-22-15(23-26-14)12-5-4-7-18-9-12/h4-5,7,9-10H,6,8H2,1-3H3,(H,19,25)
• InChIKey: PMYUKVZLFJCHEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.09782
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0612633
• LogD (pH = 7.4): 1.0679529
• Log P: 1.0680388
• 摩尔折射率: 108.1728 cm^3
• 极化性: 35.778297 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: 2.01
• LOG S: -3.49
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 6