N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 371486
• Molecular Formular: C19H30N4
• Molecular Mass: 314.4683
• Monoisotopic Mass: 314.24704698
• SMILES: c1(nc(ncc1CC)C)N1CCC(N[C@H]2[C@@H]3C[C@H](C2)CC3)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N[C@@H]1C[C@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C19H30N4/c1-3-15-12-20-13(2)21-19(15)23-8-6-17(7-9-23)22-18-11-14-4-5-16(18)10-14/h12,14,16-18,22H,3-11H2,1-2H3/t14-,16+,18-/m1/s1
• InChIKey: VUBLIEHKGAQMDJ-UWWQBHOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59171695
• LogD (pH = 7.4): 0.32326728
• Log P: 3.4244149
• Molar Refractivity: 95.5186 cm^3
• Polarizability: 36.488945 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -3.08
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4