9-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 756051
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(cc(nc1N)C(C)C)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H26N4O2/c1-11(2)12-10-14(19-15(17)18-12)20-7-5-16(6-8-20)13(21)4-3-9-22-16/h10-11,13,21H,3-9H2,1-2H3,(H2,17,18,19)
• InChIKey: DQLAMIIFYRLIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(2-amino-6-isopropylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(2-amino-6-isopropylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.985796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.113585725
• LogD (pH = 7.4): 1.1719484
• Log P: 1.6374066
• 摩尔折射率: 87.7723 cm^3
• 极化性: 32.70528 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 1.52
• LOG S: -2.73
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2