4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-5,6-dimethylpyrimidin-2-amine

• ChemBase编号: 472318
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(nc(nc(c1C)C)N)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)c1nc(N)nc(c1C)C
• InChI: InChI=1S/C16H26N4O2/c1-11-12(2)18-15(17)19-14(11)20-8-6-16(7-9-20)13(21-3)5-4-10-22-16/h13H,4-10H2,1-3H3,(H2,17,18,19)
• InChIKey: CGVSPYCNKKMIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-5,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-5,6-dimethylpyrimidin-2-amine
• 别名: 4-(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-5,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.805723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23032212
• LogD (pH = 7.4): 1.0241996
• Log P: 1.5504323
• 摩尔折射率: 88.3633 cm^3
• 极化性: 32.702034 Å^3
• 极化表面积: 73.5 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.96
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 2