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

• ChemBase ID: 692642
• Molecular Formular: C15H25N5
• Molecular Mass: 275.3925
• Monoisotopic Mass: 275.21099583
• SMILES: c1(nc(ccn1)N)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C15H25N5/c16-14-6-7-17-15(18-14)20-10-4-5-13(12-20)11-19-8-2-1-3-9-19/h6-7,13H,1-5,8-12H2,(H2,16,17,18)
• InChIKey: FWSQLYGTTBMKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-[3-(1-piperidinylmethyl)-1-piperidinyl]-4-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.75
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.98

JChem

• Molar Refractivity: 84.4231 cm^3
• Polarizability: 31.138824 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5637314
• LogD (pH = 7.4): -0.26422384
• Log P: 1.9814266