2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 395902
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: c1(nc(ccn1)N)N1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C20H20N4O/c21-18-10-11-22-20(23-18)24-12-4-7-15(13-24)19(25)17-9-3-6-14-5-1-2-8-16(14)17/h1-3,5-6,8-11,15H,4,7,12-13H2,(H2,21,22,23)
• InChIKey: PGNWCPASRRNSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: [1-(4-aminopyrimidin-2-yl)piperidin-3-yl](1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.03501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3185282
• LogD (pH = 7.4): 3.393741
• Log P: 3.5748308
• Molar Refractivity: 100.606 cm^3
• Polarizability: 38.308384 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.31
• LOG S: -5.3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3