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

• ChemBase编号: 743896
• 分子式: C13H18N6O3
• 平均质量: 306.32042
• 单一同位素质量: 306.14403847
• SMILES: c1(nc(c(C(=O)NCCOc2nonc2C)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCOc1nonc1C
• InChI: InChI=1S/C13H18N6O3/c1-8-10(7-15-13(16-8)19(3)4)11(20)14-5-6-21-12-9(2)17-22-18-12/h7H,5-6H2,1-4H3,(H,14,20)
• InChIKey: AHCZHUTZRJHMSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072215
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9197956E-5
• LogD (pH = 7.4): 9.618445E-4
• Log P: 9.7445067E-4
• 摩尔折射率: 81.4913 cm^3
• 极化性: 28.95492 Å^3
• 极化表面积: 106.27 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: 1.1
• LOG S: -2.37
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 6