6-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]-2-methylpyrimidin-4-ol

• ChemBase编号: 540097
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1c(cc(nc1C)CCNC1CC2(OCC1)CCOCC2)O
• Canonical SMILES: Oc1cc(CCNC2CCOC3(C2)CCOCC3)nc(n1)C
• InChI: InChI=1S/C16H25N3O3/c1-12-18-13(10-15(20)19-12)2-6-17-14-3-7-22-16(11-14)4-8-21-9-5-16/h10,14,17H,2-9,11H2,1H3,(H,18,19,20)
• InChIKey: CNGZCJJVSMJNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(2-{1,9-dioxaspiro[5.5]undecan-4-ylamino}ethyl)-2-methylpyrimidin-4-ol
• 别名: 6-[2-(1,9-dioxaspiro[5.5]undec-4-ylamino)ethyl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.749108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9190485
• LogD (pH = 7.4): -2.0148818
• Log P: 0.40917945
• 摩尔折射率: 83.9069 cm^3
• 极化性: 32.563744 Å^3
• 极化表面积: 76.5 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: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -1.66
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 4