6-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N4,N4-diethylpyrimidine-2,4-diamine

• ChemBase ID: 551634
• Molecular Formular: C16H28N6
• Molecular Mass: 304.43372
• Monoisotopic Mass: 304.23754493
• SMILES: n1c(N2C[C@H]3N(CCC2)CCC3)cc(nc1N)N(CC)CC
• Canonical SMILES: CCN(c1cc(nc(n1)N)N1CCCN2[C@H](C1)CCC2)CC
• InChI: InChI=1S/C16H28N6/c1-3-20(4-2)14-11-15(19-16(17)18-14)22-10-6-9-21-8-5-7-13(21)12-22/h11,13H,3-10,12H2,1-2H3,(H2,17,18,19)/t13-/m0/s1
• InChIKey: KRZBSGMLLHASFF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N4,N4-diethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N4,N4-diethylpyrimidine-2,4-diamine
• Synonyms: N~4~,N~4~-diethyl-6-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.02888
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8190777
• LogD (pH = 7.4): -0.14753787
• Log P: 2.3908582
• Molar Refractivity: 94.4768 cm^3
• Polarizability: 34.11527 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -3.0
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4