N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 687040
• 分子式: C17H25FN4O3
• 平均质量: 352.4038032
• 单一同位素质量: 352.1910689
• SMILES: n1c(c(cnc1NC1CC2(OCC1)CCOCC2)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H25FN4O3/c18-14-12-19-16(21-15(14)22-4-9-24-10-5-22)20-13-1-6-25-17(11-13)2-7-23-8-3-17/h12-13H,1-11H2,(H,19,20,21)
• InChIKey: WZCSVMRXOJJWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.507309
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5199272
• LogD (pH = 7.4): 0.6717843
• Log P: 0.6741434
• 摩尔折射率: 93.7357 cm^3
• 极化性: 34.430233 Å^3
• 极化表面积: 68.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.99
• 极化表面积: 68.74 Å^2