5-ethyl-N-{1-oxaspiro[4.5]decan-3-yl}pyrimidin-2-amine

• ChemBase编号: 514843
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(ncc(cn1)CC)NC1CC2(OC1)CCCCC2
• Canonical SMILES: CCc1cnc(nc1)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C15H23N3O/c1-2-12-9-16-14(17-10-12)18-13-8-15(19-11-13)6-4-3-5-7-15/h9-10,13H,2-8,11H2,1H3,(H,16,17,18)
• InChIKey: VQEOCWHWWKRHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{1-oxaspiro[4.5]decan-3-yl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-{1-oxaspiro[4.5]decan-3-yl}pyrimidin-2-amine
• 别名: 5-ethyl-N-1-oxaspiro[4.5]dec-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.664462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7817342
• LogD (pH = 7.4): 2.7835324
• Log P: 2.7835553
• 摩尔折射率: 77.0182 cm^3
• 极化性: 29.091314 Å^3
• 极化表面积: 47.04 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: 1
• Log P: 3.06
• LOG S: -3.72
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3