N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 460459
• 分子式: C17H23FN6O2
• 平均质量: 362.4019232
• 单一同位素质量: 362.18665223
• SMILES: n1c(noc1CNc1nc(c(cn1)F)N1CCOCC1)C1CCCCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C17H23FN6O2/c18-13-10-19-17(22-16(13)24-6-8-25-9-7-24)20-11-14-21-15(23-26-14)12-4-2-1-3-5-12/h10,12H,1-9,11H2,(H,19,20,22)
• InChIKey: YVQJNRMXARYFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.493676
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9274256
• LogD (pH = 7.4): 3.0648797
• Log P: 3.0669804
• 摩尔折射率: 97.2774 cm^3
• 极化性: 34.74237 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.93
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5