4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-6-methyl-2-phenylpyrimidine

• ChemBase ID: 403440
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: n1c(N2C[C@H]3N(CCC2)CCC3)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C19H24N4/c1-15-13-18(21-19(20-15)16-7-3-2-4-8-16)23-12-6-11-22-10-5-9-17(22)14-23/h2-4,7-8,13,17H,5-6,9-12,14H2,1H3/t17-/m0/s1
• InChIKey: NRGZPHHBQQIGLU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-6-methyl-2-phenylpyrimidine
• IUPAC Traditional name: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-6-methyl-2-phenylpyrimidine
• Synonyms: (9aS)-2-(6-methyl-2-phenylpyrimidin-4-yl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.38733074
• LogD (pH = 7.4): 1.034575
• Log P: 3.7637506
• Molar Refractivity: 105.5937 cm^3
• Polarizability: 36.54658 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.68
• LOG S: -3.58
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2