N4-methyl-N4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 822167
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: n1c(cc(nc1N)N(Cc1nonc1C)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(Cc1nonc1C)C
• InChI: InChI=1S/C13H19N7O2/c1-9-10(18-22-17-9)8-19(2)11-7-12(16-13(14)15-11)20-3-5-21-6-4-20/h7H,3-6,8H2,1-2H3,(H2,14,15,16)
• InChIKey: WWIPOPVTVUVCPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~4~-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.019234
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.62499774
• LogD (pH = 7.4): 0.5163759
• Log P: 0.6122583
• 摩尔折射率: 84.9799 cm^3
• 极化性: 29.54942 Å^3
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.41
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 4