1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 702592
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCn1ncnc1)CC2)N1CC=CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2N1CC=CC1)CCn1cncn1
• InChI: InChI=1S/C17H21N7O/c25-16(5-10-24-13-18-11-21-24)22-8-3-14-15(4-9-22)19-12-20-17(14)23-6-1-2-7-23/h1-2,11-13H,3-10H2
• InChIKey: BDUZZZYWNPHEFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.24829684
• LogD (pH = 7.4): 0.28700307
• Log P: 0.2875198
• Molar Refractivity: 108.3905 cm^3
• Polarizability: 34.989403 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.5
• LOG S: -2.56
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4