4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase ID: 859300
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: n1c(nccc1C1CCN(Cc2cnc(nc2)C2CCCCC2)CC1)N
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H28N6/c21-20-22-9-6-18(25-20)16-7-10-26(11-8-16)14-15-12-23-19(24-13-15)17-4-2-1-3-5-17/h6,9,12-13,16-17H,1-5,7-8,10-11,14H2,(H2,21,22,25)
• InChIKey: DDILYKMLUIHCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: 4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.753668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.52417994
• LogD (pH = 7.4): 2.2527008
• Log P: 2.7541099
• Molar Refractivity: 104.79 cm^3
• Polarizability: 39.491486 Å^3
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -1.78
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 4