2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,8-naphthyridine

• ChemBase ID: 446305
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)c2nc3ncccc3cc2)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc2c(n1)nccc2)C
• InChI: InChI=1S/C21H28N4O/c1-15(2)19-14-25(12-4-11-24(19)13-16-6-7-16)21(26)18-9-8-17-5-3-10-22-20(17)23-18/h3,5,8-10,15-16,19H,4,6-7,11-14H2,1-2H3
• InChIKey: IIZWMAAGYOXPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,8-naphthyridine
• IUPAC Traditional name: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1,8-naphthyridine
• Synonyms: 2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1,8-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4087425
• LogD (pH = 7.4): 1.0248977
• Log P: 2.9138021
• Molar Refractivity: 104.1669 cm^3
• Polarizability: 40.38966 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -3.57
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4