2-[(3aS,6aS)-1-(3-phenylpropyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]pyrimidin-4-amine

• ChemBase ID: 829021
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: N1(c2nc(ccn2)N)C[C@@H]2[C@H](C1)CCN2CCCc1ccccc1
• Canonical SMILES: Nc1ccnc(n1)N1C[C@H]2[C@@H](C1)N(CC2)CCCc1ccccc1
• InChI: InChI=1S/C19H25N5/c20-18-8-10-21-19(22-18)24-13-16-9-12-23(17(16)14-24)11-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,10,16-17H,4,7,9,11-14H2,(H2,20,21,22)/t16-,17+/m0/s1
• InChIKey: GPVKLFXPUGKFLJ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-1-(3-phenylpropyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[(3aS,6aS)-1-(3-phenylpropyl)-hexahydropyrrolo[3,4-b]pyrrol-5-yl]pyrimidin-4-amine
• Synonyms: 2-[(3aS,6aS)-1-(3-phenylpropyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8941751
• LogD (pH = 7.4): 1.0028112
• Log P: 3.0324368
• Molar Refractivity: 99.3499 cm^3
• Polarizability: 36.981438 Å^3
• Polar Surface Area: 58.28 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: 3.66
• LOG S: -3.68
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5