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

• ChemBase编号: 776595
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc(c1CCCC)C)N)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CCCCc1c(C)nc(nc1N(Cc1nnc(o1)c1ccccc1)C)N
• InChI: InChI=1S/C19H24N6O/c1-4-5-11-15-13(2)21-19(20)22-17(15)25(3)12-16-23-24-18(26-16)14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H2,20,21,22)
• InChIKey: HCNRQMCEBQAGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-N4,6-dimethyl-N4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-butyl-N4,6-dimethyl-N4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-butyl-N~4~,6-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: 17.71564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6333942
• LogD (pH = 7.4): 2.9187722
• Log P: 3.384444
• 摩尔折射率: 115.5133 cm^3
• 极化性: 38.52881 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.11
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7