4-ethyl-5-methyl-6-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-2-amine

• ChemBase编号: 734762
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(nc(c1C)CC)N)N1CC2(CCC1)CCOCC2
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C16H26N4O/c1-3-13-12(2)14(19-15(17)18-13)20-8-4-5-16(11-20)6-9-21-10-7-16/h3-11H2,1-2H3,(H2,17,18,19)
• InChIKey: HXKAFSBXPSLCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-(9-oxa-2-azaspiro[5.5]undec-2-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.782555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9970065
• LogD (pH = 7.4): 2.302978
• Log P: 2.718248
• 摩尔折射率: 86.9314 cm^3
• 极化性: 31.993269 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: 2.6
• LOG S: -4.3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2