N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 439637
• Molecular Formular: C18H21N9O
• Molecular Mass: 379.41904
• Monoisotopic Mass: 379.18690634
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CCN(c3ncccn3)CCC2)ccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H21N9O/c1-14-22-23-24-27(14)16-6-2-5-15(13-16)21-18(28)26-10-4-9-25(11-12-26)17-19-7-3-8-20-17/h2-3,5-8,13H,4,9-12H2,1H3,(H,21,28)
• InChIKey: ZBCMGHLFUJLUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.145535
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0365438
• LogD (pH = 7.4): 1.0386988
• Log P: 1.038727
• Molar Refractivity: 108.791 cm^3
• Polarizability: 39.048912 Å^3
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -2.92
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 3