5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-N-benzylpyrimidin-2-amine

• ChemBase ID: 711384
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: N1([C@H]2[C@@H](CC1)CNC2)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: N1C[C@H]2[C@@H](C1)N(CC2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H23N5/c1-2-4-14(5-3-1)8-20-18-21-9-15(10-22-18)13-23-7-6-16-11-19-12-17(16)23/h1-5,9-10,16-17,19H,6-8,11-13H2,(H,20,21,22)/t16-,17+/m0/s1
• InChIKey: RKYVLLALTGUJSI-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-N-benzylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]-N-benzylpyrimidin-2-amine
• Synonyms: N-benzyl-5-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylmethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0601118
• LogD (pH = 7.4): -1.580351
• Log P: 1.4567586
• Molar Refractivity: 93.9932 cm^3
• Polarizability: 35.605865 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: 1.19
• LOG S: -1.47
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5