4-benzyl-3-ethyl-1-[2-(methylamino)pyrimidine-5-carbonyl]-1,4-diazepan-5-one

• ChemBase ID: 862056
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)CCN(C(=O)c2cnc(nc2)NC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C20H25N5O2/c1-3-17-14-24(19(27)16-11-22-20(21-2)23-12-16)10-9-18(26)25(17)13-15-7-5-4-6-8-15/h4-8,11-12,17H,3,9-10,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: RBZSEASBVDJWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[2-(methylamino)pyrimidine-5-carbonyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[2-(methylamino)pyrimidine-5-carbonyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.7199 cm^3
• Polarizability: 39.17012 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.817347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3466493
• LogD (pH = 7.4): 1.346742
• Log P: 1.3467432

供应商提供(Chembridge)

• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -2.27