6-(methoxymethyl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidin-4-amine

• ChemBase编号: 619895
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(ncnc(c1)COC)NC1CC2(OC1)CCCC2
• Canonical SMILES: COCc1ncnc(c1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C14H21N3O2/c1-18-8-11-6-13(16-10-15-11)17-12-7-14(19-9-12)4-2-3-5-14/h6,10,12H,2-5,7-9H2,1H3,(H,15,16,17)
• InChIKey: RSYOGSUXBSWSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-1-oxaspiro[4.4]non-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.734348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.239097
• LogD (pH = 7.4): 1.2537268
• Log P: 1.2539166
• 摩尔折射率: 74.1874 cm^3
• 极化性: 28.025328 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.08
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4