N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 364503
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(cc(ncn1)C(C)C)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: CC(c1ncnc(c1)NC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C16H25N3O2/c1-12(2)14-9-15(18-11-17-14)19-13-3-6-21-16(10-13)4-7-20-8-5-16/h9,11-13H,3-8,10H2,1-2H3,(H,17,18,19)
• InChIKey: UUNGYZXJVQWGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-isopropylpyrimidin-4-amine
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-6-isopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.651928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92503524
• LogD (pH = 7.4): 1.3292512
• Log P: 1.3380044
• 摩尔折射率: 83.8631 cm^3
• 极化性: 31.62753 Å^3
• 极化表面积: 56.27 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: 2.18
• LOG S: -3.19
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 3