1-benzyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-one

• ChemBase ID: 551696
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(N2CC(=O)N(Cc3ccccc3)CC2)c2c(ncn1)CCNCC2
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H23N5O/c25-18-13-24(11-10-23(18)12-15-4-2-1-3-5-15)19-16-6-8-20-9-7-17(16)21-14-22-19/h1-5,14,20H,6-13H2
• InChIKey: QVSRQIBSGPTWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-one
• IUPAC Traditional name: 1-benzyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-one
• Synonyms: 1-benzyl-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.463968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8391099
• LogD (pH = 7.4): -0.73557407
• Log P: 1.3402998
• Molar Refractivity: 98.543 cm^3
• Polarizability: 36.960114 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -3.01
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3