7-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 704854
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)C1CN(Cc3occc3)CCC1)CC2
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C19H24N4O3/c24-18-16-5-8-23(9-6-17(16)20-13-21-18)19(25)14-3-1-7-22(11-14)12-15-4-2-10-26-15/h2,4,10,13-14H,1,3,5-9,11-12H2,(H,20,21,24)
• InChIKey: MXNRSNXBZRKGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.435709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9797
• LogD (pH = 7.4): -1.2431675
• Log P: -0.32121915
• Molar Refractivity: 98.2867 cm^3
• Polarizability: 37.08665 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -2.3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 3