1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-amine

• ChemBase ID: 438309
• Molecular Formular: C19H30N8
• Molecular Mass: 370.4951
• Monoisotopic Mass: 370.259343
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCCn1ncnc1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCCn1cncn1
• InChI: InChI=1S/C19H30N8/c1-16-13-18(24-19(23-16)26-8-2-3-9-26)25-11-5-17(6-12-25)21-7-4-10-27-15-20-14-22-27/h13-15,17,21H,2-12H2,1H3
• InChIKey: FVGJGSSYXQQLMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-amine
• IUPAC Traditional name: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine
• Synonyms: 1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.644118
• LogD (pH = 7.4): -1.9261847
• Log P: 1.3230135
• Molar Refractivity: 121.1598 cm^3
• Polarizability: 40.191933 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -2.27
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 7