(1R,2S)-2-[(5-fluoroquinazolin-4-yl)amino]cyclopentane-1-carboxamide

• ChemBase ID: 766682
• Molecular Formular: C14H15FN4O
• Molecular Mass: 274.2935032
• Monoisotopic Mass: 274.12298934
• SMILES: c1(c2c(F)cccc2ncn1)N[C@@H]1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1Nc1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C14H15FN4O/c15-9-4-2-6-11-12(9)14(18-7-17-11)19-10-5-1-3-8(10)13(16)20/h2,4,6-8,10H,1,3,5H2,(H2,16,20)(H,17,18,19)/t8-,10+/m1/s1
• InChIKey: LYJVLPLPIAAGHE-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-[(5-fluoroquinazolin-4-yl)amino]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-2-[(5-fluoroquinazolin-4-yl)amino]cyclopentane-1-carboxamide
• Synonyms: (1R*,2S*)-2-[(5-fluoroquinazolin-4-yl)amino]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5139666
• LogD (pH = 7.4): 1.5607797
• Log P: 1.5614114
• Molar Refractivity: 73.8455 cm^3
• Polarizability: 28.380348 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -2.62
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3