5-methyl-N2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 671774
• 分子式: C9H12N6O
• 平均质量: 220.23118
• 单一同位素质量: 220.10725903
• SMILES: n1c(c(cnc1NCc1nnc(o1)C)C)N
• Canonical SMILES: Cc1nnc(o1)CNc1ncc(c(n1)N)C
• InChI: InChI=1S/C9H12N6O/c1-5-3-11-9(13-8(5)10)12-4-7-15-14-6(2)16-7/h3H,4H2,1-2H3,(H3,10,11,12,13)
• InChIKey: DJAKERQVZMFROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-methyl-N~2~-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 13.750296
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8376651
• LogD (pH = 7.4): -0.7707847
• Log P: -0.6176034
• 摩尔折射率: 62.2231 cm^3
• 极化性: 20.980862 Å^3
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.23
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 3