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

• ChemBase编号: 567047
• 分子式: C13H20N6O2
• 平均质量: 292.3369
• 单一同位素质量: 292.16477391
• SMILES: c1(nonc1C)OCCNc1nc(nc(c1)CN(C)C)C
• Canonical SMILES: CN(Cc1cc(NCCOc2nonc2C)nc(n1)C)C
• InChI: InChI=1S/C13H20N6O2/c1-9-13(18-21-17-9)20-6-5-14-12-7-11(8-19(3)4)15-10(2)16-12/h7H,5-6,8H2,1-4H3,(H,14,15,16)
• InChIKey: LIEYQPFEECOPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-[(dimethylamino)methyl]-2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidin-4-amine
• 别名: 6-[(dimethylamino)methyl]-2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.137783
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.58793443
• LogD (pH = 7.4): 0.8311557
• Log P: 1.000994
• 摩尔折射率: 81.7023 cm^3
• 极化性: 29.383234 Å^3
• 极化表面积: 89.2 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: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.03
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 7