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

• ChemBase编号: 391907
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(nc(cc1N)O)CCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: Nc1nc(CCNC2CCOC3(C2)CCOCC3)nc(c1)O
• InChI: InChI=1S/C15H24N4O3/c16-12-9-14(20)19-13(18-12)1-5-17-11-2-6-22-15(10-11)3-7-21-8-4-15/h9,11,17H,1-8,10H2,(H3,16,18,19,20)
• InChIKey: IGBHYJKMJBTSJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.384167
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.2615652
• LogD (pH = 7.4): -2.2599316
• Log P: 0.054113753
• 摩尔折射率: 84.3293 cm^3
• 极化性: 31.95523 Å^3
• 极化表面积: 102.52 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: 3
• Log P: -0.55
• LOG S: -0.12
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 4