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

• ChemBase编号: 415130
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: n1c(noc1CNc1nc(nc(c1C)C)N)C1CC1
• Canonical SMILES: Nc1nc(NCc2onc(n2)C2CC2)c(c(n1)C)C
• InChI: InChI=1S/C12H16N6O/c1-6-7(2)15-12(13)17-10(6)14-5-9-16-11(18-19-9)8-3-4-8/h8H,3-5H2,1-2H3,(H3,13,14,15,17)
• InChIKey: AYPUEHPFXODELD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.10263
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.100409955
• LogD (pH = 7.4): 1.1127349
• Log P: 1.6693013
• 摩尔折射率: 74.088 cm^3
• 极化性: 25.67313 Å^3
• 极化表面积: 102.75 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: 2
• Log P: 0.81
• LOG S: -2.03
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 4