N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 588542
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(nc(nc(c1C)C)C)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1nc(NC2CCOC3(C2)CCOCC3)c(c(n1)C)C
• InChI: InChI=1S/C16H25N3O2/c1-11-12(2)17-13(3)18-15(11)19-14-4-7-21-16(10-14)5-8-20-9-6-16/h14H,4-10H2,1-3H3,(H,17,18,19)
• InChIKey: CAGGFNINBBVJBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26578206
• LogD (pH = 7.4): 0.9603842
• Log P: 1.0718615
• 摩尔折射率: 84.3273 cm^3
• 极化性: 31.477833 Å^3
• 极化表面积: 56.27 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: 1
• Log P: 2.04
• LOG S: -3.22
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 2