2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 531543
• Molecular Formular: C16H17FN6
• Molecular Mass: 312.3447832
• Monoisotopic Mass: 312.14987279
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(c2nc(ccn2)N)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1nccc(n1)N
• InChI: InChI=1S/C16H17FN6/c17-11-1-2-12-13(9-11)21-15(20-12)10-4-7-23(8-5-10)16-19-6-3-14(18)22-16/h1-3,6,9-10H,4-5,7-8H2,(H,20,21)(H2,18,19,22)
• InChIKey: CQUZPKXCZMDEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.458878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5742778
• LogD (pH = 7.4): 2.2181885
• Log P: 2.4238238
• Molar Refractivity: 87.4746 cm^3
• Polarizability: 32.779545 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -4.17
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2