N-[(3S)-1-benzylpiperidin-3-yl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 600471
• Molecular Formular: C21H23N5
• Molecular Mass: 345.44082
• Monoisotopic Mass: 345.19534576
• SMILES: c1(nc(c2ncccc2)ccn1)N[C@@H]1CN(Cc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)CN1CCC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C21H23N5/c1-2-7-17(8-3-1)15-26-14-6-9-18(16-26)24-21-23-13-11-20(25-21)19-10-4-5-12-22-19/h1-5,7-8,10-13,18H,6,9,14-16H2,(H,23,24,25)/t18-/m0/s1
• InChIKey: BIMPKVVPGPDBDJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpiperidin-3-yl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(3S)-1-benzylpiperidin-3-yl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[(3S)-1-benzyl-3-piperidinyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4814415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64362705
• LogD (pH = 7.4): 2.371807
• Log P: 3.6112354
• Molar Refractivity: 104.9403 cm^3
• Polarizability: 41.239983 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -3.45
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5