N-[(3S)-1-benzylpiperidin-3-yl]-5-ethylpyrimidin-2-amine

• ChemBase ID: 768649
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(ncc(cn1)CC)N[C@@H]1CN(Cc2ccccc2)CCC1
• Canonical SMILES: CCc1cnc(nc1)N[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H24N4/c1-2-15-11-19-18(20-12-15)21-17-9-6-10-22(14-17)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,2,6,9-10,13-14H2,1H3,(H,19,20,21)/t17-/m0/s1
• InChIKey: YGGMUONZTXIOKC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpiperidin-3-yl]-5-ethylpyrimidin-2-amine
• IUPAC Traditional name: N-[(3S)-1-benzylpiperidin-3-yl]-5-ethylpyrimidin-2-amine
• Synonyms: N-[(3S)-1-benzylpiperidin-3-yl]-5-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4840449
• LogD (pH = 7.4): 2.2336216
• Log P: 3.367972
• Molar Refractivity: 92.3472 cm^3
• Polarizability: 34.74235 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -3.21
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5