4-ethyl-5-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidin-2-amine

• ChemBase编号: 846145
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: n1c(nc(c(c1)C)CC)NC1CC2(OC1)CCCC2
• Canonical SMILES: CCc1nc(ncc1C)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C15H23N3O/c1-3-13-11(2)9-16-14(18-13)17-12-8-15(19-10-12)6-4-5-7-15/h9,12H,3-8,10H2,1-2H3,(H,16,17,18)
• InChIKey: VZIRJPTXAARSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-N-1-oxaspiro[4.4]non-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.812864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7143748
• LogD (pH = 7.4): 2.7261713
• Log P: 2.7263238
• 摩尔折射率: 77.0346 cm^3
• 极化性: 29.013763 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: 2.96
• LOG S: -4.34
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3