1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 510429
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCCn1ncnc1)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2N1CCCC1)CCCn1cncn1
• InChI: InChI=1S/C18H25N7O/c26-17(4-3-9-25-14-19-12-22-25)23-10-5-15-16(6-11-23)20-13-21-18(15)24-7-1-2-8-24/h12-14H,1-11H2
• InChIKey: FAZMSIDZMBAADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 4-pyrrolidin-1-yl-7-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.58089775
• LogD (pH = 7.4): 0.6256854
• Log P: 0.62628776
• Molar Refractivity: 112.3369 cm^3
• Polarizability: 37.07035 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.01
• LOG S: -3.11
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5