5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-benzylpyrimidin-2-amine

• ChemBase ID: 336365
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(ncc(CN2C[C@H]3N(CCC2)CCC3)cn1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C20H27N5/c1-2-6-17(7-3-1)12-21-20-22-13-18(14-23-20)15-24-9-5-11-25-10-4-8-19(25)16-24/h1-3,6-7,13-14,19H,4-5,8-12,15-16H2,(H,21,22,23)/t19-/m0/s1
• InChIKey: YLJVYPDSRRTFDJ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-benzylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-benzylpyrimidin-2-amine
• Synonyms: N-benzyl-5-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3100173
• LogD (pH = 7.4): -0.70849067
• Log P: 2.2398133
• Molar Refractivity: 104.1441 cm^3
• Polarizability: 39.295547 Å^3
• Polar Surface Area: 44.29 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: 2.07
• LOG S: -2.42
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5