1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 563067
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(C(=O)N2CCN(C(=O)C)CCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C18H21N5O2/c1-13(24)22-8-5-9-23(11-10-22)17(25)15-12-20-18(19)21-16(15)14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11H2,1H3,(H2,19,20,21)
• InChIKey: NVTAVLNULJMWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-amino-4-phenylpyrimidine-5-carbonyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 5-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]-4-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.806187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36340725
• LogD (pH = 7.4): 0.3646218
• Log P: 0.3646373
• Molar Refractivity: 96.1914 cm^3
• Polarizability: 36.83594 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.17
• LOG S: -2.84
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2