8-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 826342
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(cc(nc1N)C(C)C)N1CCC2(OCC(C2)O)CC1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C15H24N4O2/c1-10(2)12-7-13(18-14(16)17-12)19-5-3-15(4-6-19)8-11(20)9-21-15/h7,10-11,20H,3-6,8-9H2,1-2H3,(H2,16,17,18)
• InChIKey: ZZSLEBHANRTLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-(2-amino-6-isopropylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-(2-amino-6-isopropylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.371837
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.63095933
• LogD (pH = 7.4): 0.65456563
• Log P: 1.1200439
• 摩尔折射率: 83.1277 cm^3
• 极化性: 30.869516 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: 0.93
• LOG S: -2.47
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2