N-[(3S)-1-benzylpyrrolidin-3-yl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase ID: 480164
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(cc(ncn1)C1CNCCC1)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: C1CCC(CN1)c1ncnc(c1)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H27N5/c1-2-5-16(6-3-1)13-25-10-8-18(14-25)24-20-11-19(22-15-23-20)17-7-4-9-21-12-17/h1-3,5-6,11,15,17-18,21H,4,7-10,12-14H2,(H,22,23,24)/t17?,18-/m0/s1
• InChIKey: CURDRLRSJUJNIG-ZVAWYAOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]-6-(piperidin-3-yl)pyrimidin-4-amine
• Synonyms: N-[(3S)-1-benzylpyrrolidin-3-yl]-6-piperidin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.931946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.965495
• LogD (pH = 7.4): -1.2683816
• Log P: 2.199146
• Molar Refractivity: 103.297 cm^3
• Polarizability: 39.213905 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -3.07
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5