6-methyl-N4-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 486516
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: n1c(onc1CCNc1nc(nc(c1)C)N)C(C)C
• Canonical SMILES: Cc1cc(NCCc2noc(n2)C(C)C)nc(n1)N
• InChI: InChI=1S/C12H18N6O/c1-7(2)11-16-9(18-19-11)4-5-14-10-6-8(3)15-12(13)17-10/h6-7H,4-5H2,1-3H3,(H3,13,14,15,17)
• InChIKey: UVEVCOMNNQZEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.04846
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.003692284
• LogD (pH = 7.4): 1.0366344
• Log P: 1.830709
• 摩尔折射率: 75.5484 cm^3
• 极化性: 26.385675 Å^3
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.35
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5