5-fluoro-4-(morpholin-4-yl)-N-[1-(oxan-4-yl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 582422
• 分子式: C18H28FN5O2
• 平均质量: 365.4456232
• 单一同位素质量: 365.22270338
• SMILES: n1c(c(cnc1NC1CCN(CC1)C1CCOCC1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H28FN5O2/c19-16-13-20-18(22-17(16)24-7-11-26-12-8-24)21-14-1-5-23(6-2-14)15-3-9-25-10-4-15/h13-15H,1-12H2,(H,20,21,22)
• InChIKey: DZRAEQJECLWRCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-(morpholin-4-yl)-N-[1-(oxan-4-yl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-4-(morpholin-4-yl)-N-[1-(oxan-4-yl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 5-fluoro-4-morpholin-4-yl-N-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.625269
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6065912
• LogD (pH = 7.4): -1.0626616
• Log P: 0.8159947
• 摩尔折射率: 100.8217 cm^3
• 极化性: 37.050034 Å^3
• 极化表面积: 62.75 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.44
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 4