5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase ID: 705869
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C19H23N5O/c25-18(24-11-5-10-23-9-4-8-17(23)14-24)15-12-20-19(21-13-15)22-16-6-2-1-3-7-16/h1-3,6-7,12-13,17H,4-5,8-11,14H2,(H,20,21,22)/t17-/m0/s1
• InChIKey: XCWDBIWICOZWJL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-N-phenylpyrimidin-2-amine
• Synonyms: 5-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-N-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.811569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5273684
• LogD (pH = 7.4): -0.18973817
• Log P: 1.8390836
• Molar Refractivity: 98.153 cm^3
• Polarizability: 36.906925 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.56
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3