N4-{1-oxaspiro[4.4]nonan-3-yl}-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 508124
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: n1c(nc(cc1NC1CC2(OC1)CCCC2)C(C)C)N
• Canonical SMILES: Nc1nc(NC2COC3(C2)CCCC3)cc(n1)C(C)C
• InChI: InChI=1S/C15H24N4O/c1-10(2)12-7-13(19-14(16)18-12)17-11-8-15(20-9-11)5-3-4-6-15/h7,10-11H,3-6,8-9H2,1-2H3,(H3,16,17,18,19)
• InChIKey: FCXBEPWTYFCSMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-oxaspiro[4.4]nonan-3-yl}-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-1-oxaspiro[4.4]non-3-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.980516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74715143
• LogD (pH = 7.4): 2.009681
• Log P: 2.5214205
• 摩尔折射率: 81.5818 cm^3
• 极化性: 30.230001 Å^3
• 极化表面积: 73.06 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.55
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 3