1-cyclopentyl-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperazin-2-one

• ChemBase编号: 865903
• 分子式: C15H22FN5O
• 平均质量: 307.3664832
• 单一同位素质量: 307.18083857
• SMILES: n1c(N2CC(=O)N(CC2)C2CCCC2)ncc(c1N(C)C)F
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C15H22FN5O/c1-19(2)14-12(16)9-17-15(18-14)20-7-8-21(13(22)10-20)11-5-3-4-6-11/h9,11H,3-8,10H2,1-2H3
• InChIKey: QLLHQBICAFIUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.422163
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8714451
• LogD (pH = 7.4): 1.9817183
• Log P: 1.9833384
• 摩尔折射率: 84.1998 cm^3
• 极化性: 30.559584 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.24
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3