1-[4-(cyclopentylamino)-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: 676136
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCn1ncnc1)CC2)NC1CCCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1CCCC1)CCn1cncn1
• InChI: InChI=1S/C18H25N7O/c26-17(7-10-25-13-19-11-22-25)24-8-5-15-16(6-9-24)20-12-21-18(15)23-14-3-1-2-4-14/h11-14H,1-10H2,(H,20,21,23)
• InChIKey: UEPONLHQBZUVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(cyclopentylamino)-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-(cyclopentylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: N-cyclopentyl-7-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.21152
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5964406
• LogD (pH = 7.4): 0.65052944
• Log P: 0.6512652
• Molar Refractivity: 112.2193 cm^3
• Polarizability: 37.07077 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -2.79
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5