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

• ChemBase ID: 329013
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(nc(nc2c1CCNCC2)C1CC1)N1CC(=O)NCCC1
• Canonical SMILES: O=C1NCCCN(C1)c1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C16H23N5O/c22-14-10-21(9-1-6-18-14)16-12-4-7-17-8-5-13(12)19-15(20-16)11-2-3-11/h11,17H,1-10H2,(H,18,22)
• InChIKey: UZQUPDMQFUFXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.014979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.437703
• LogD (pH = 7.4): -1.2439477
• Log P: 0.8718858
• Molar Refractivity: 85.9227 cm^3
• Polarizability: 32.100143 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.62
• LOG S: -1.32
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 2