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

• ChemBase编号: 629376
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1c(N(Cc2oc(nn2)c2ccccc2)C)c(cnc1N)C
• Canonical SMILES: Nc1ncc(c(n1)N(Cc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C15H16N6O/c1-10-8-17-15(16)18-13(10)21(2)9-12-19-20-14(22-12)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H2,16,17,18)
• InChIKey: WYOSUCBAMVXVJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.61787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.69828355
• LogD (pH = 7.4): 1.7653719
• Log P: 1.9193678
• 摩尔折射率: 97.1188 cm^3
• 极化性: 31.248161 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.97
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 4