1-(2-amino-4-methylpyrimidine-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 595611
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C20H25N5O2/c1-3-16-13-24(19(27)17-11-22-20(21)23-14(17)2)10-9-18(26)25(16)12-15-7-5-4-6-8-15/h4-8,11,16H,3,9-10,12-13H2,1-2H3,(H2,21,22,23)
• InChIKey: QJASYNWOFLDLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-methylpyrimidine-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(2-amino-4-methylpyrimidine-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• Synonyms: 1-[(2-amino-4-methylpyrimidin-5-yl)carbonyl]-4-benzyl-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.992158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1744019
• LogD (pH = 7.4): 1.176384
• Log P: 1.1764092
• Molar Refractivity: 104.818 cm^3
• Polarizability: 39.094135 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.75
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4