5-ethyl-4-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-2-amine

• ChemBase编号: 491113
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(ncc1CC)N)N1CC2(CCC1)CCOCC2
• Canonical SMILES: CCc1cnc(nc1N1CCCC2(C1)CCOCC2)N
• InChI: InChI=1S/C15H24N4O/c1-2-12-10-17-14(16)18-13(12)19-7-3-4-15(11-19)5-8-20-9-6-15/h10H,2-9,11H2,1H3,(H2,16,17,18)
• InChIKey: DZAHSOMVUHCSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-2-amine
• 别名: 5-ethyl-4-(9-oxa-2-azaspiro[5.5]undec-2-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.562057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1119599
• LogD (pH = 7.4): 2.1783721
• Log P: 2.3309104
• 摩尔折射率: 82.314 cm^3
• 极化性: 30.231043 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.73
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2