1-(2-{1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 773864
• 分子式: C16H24FN5O
• 平均质量: 321.3930632
• 单一同位素质量: 321.19648863
• SMILES: n1c(N2CCC(CCN3C(=O)CCC3)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C16H24FN5O/c1-18-15-13(17)11-19-16(20-15)22-9-5-12(6-10-22)4-8-21-7-2-3-14(21)23/h11-12H,2-10H2,1H3,(H,18,19,20)
• InChIKey: QOZYNRMVSZIXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 17.695827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1930104
• LogD (pH = 7.4): 1.3519294
• Log P: 1.3544221
• 摩尔折射率: 89.9342 cm^3
• 极化性: 32.389126 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.83
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5