1-(4,6-dimethylpyrimidin-2-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine

• ChemBase ID: 502778
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: c1(N2CCC(NCc3ccc(n4ncnc4)cc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H25N7/c1-15-11-16(2)25-20(24-15)26-9-7-18(8-10-26)22-12-17-3-5-19(6-4-17)27-14-21-13-23-27/h3-6,11,13-14,18,22H,7-10,12H2,1-2H3
• InChIKey: NHBSFWPWQMSOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-(4,6-dimethylpyrimidin-2-yl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine
• Synonyms: 1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4502358
• LogD (pH = 7.4): -0.4174578
• Log P: 1.8668358
• Molar Refractivity: 108.5847 cm^3
• Polarizability: 40.838787 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -3.31
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5