5-ethyl-4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyrimidin-2-amine

• ChemBase编号: 627536
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(N2CCC3(CC2)OCCCC3OC)c(cnc1N)CC
• Canonical SMILES: COC1CCCOC21CCN(CC2)c1nc(N)ncc1CC
• InChI: InChI=1S/C16H26N4O2/c1-3-12-11-18-15(17)19-14(12)20-8-6-16(7-9-20)13(21-2)5-4-10-22-16/h11,13H,3-10H2,1-2H3,(H2,17,18,19)
• InChIKey: JQXVAKHEBLFILG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.562515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64338225
• LogD (pH = 7.4): 1.7102098
• Log P: 1.8636308
• 摩尔折射率: 88.3728 cm^3
• 极化性: 32.77776 Å^3
• 极化表面积: 73.5 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.03
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3