6-fluoro-4-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 388211
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: C1(C(=O)N2CCC(Nc3ncccn3)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCC(CC1)Nc1ncccn1)F
• InChI: InChI=1S/C19H20FN5O2/c20-12-2-3-16-14(10-12)15(11-17(26)24-16)18(27)25-8-4-13(5-9-25)23-19-21-6-1-7-22-19/h1-3,6-7,10,13,15H,4-5,8-9,11H2,(H,24,26)(H,21,22,23)
• InChIKey: JFOGYQAOWBAYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-(2-pyrimidinylamino)-1-piperidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.908739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.557168
• LogD (pH = 7.4): 0.56036997
• Log P: 0.5604111
• 摩尔折射率: 100.5829 cm^3
• 极化性: 36.522476 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.01
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3