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

• ChemBase编号: 464900
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(noc1C(NC(=O)c1c(nc(nc1)N(C)C)C)C)c1ncccc1
• Canonical SMILES: CC(c1onc(n1)c1ccccn1)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C17H19N7O2/c1-10-12(9-19-17(21-10)24(3)4)15(25)20-11(2)16-22-14(23-26-16)13-7-5-6-8-18-13/h5-9,11H,1-4H3,(H,20,25)
• InChIKey: PNCCHMFEFVJNMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.75227
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7878859
• LogD (pH = 7.4): 1.7888548
• Log P: 1.7888674
• 摩尔折射率: 107.5953 cm^3
• 极化性: 35.7852 Å^3
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.29
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5