1-(4-aminopyrimidin-2-yl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 674662
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nc(ccn1)N)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1nccc(n1)N
• InChI: InChI=1S/C18H23N5O/c1-2-15-13-22(18-20-10-8-16(19)21-18)11-9-17(24)23(15)12-14-6-4-3-5-7-14/h3-8,10,15H,2,9,11-13H2,1H3,(H2,19,20,21)
• InChIKey: AGGUXUGTFHPACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• Synonyms: 1-(4-aminopyrimidin-2-yl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1928288
• LogD (pH = 7.4): 2.26808
• Log P: 2.449548
• Molar Refractivity: 96.0968 cm^3
• Polarizability: 35.617527 Å^3
• Polar Surface Area: 75.35 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: 3.18
• LOG S: -4.29
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4