3-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 515414
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: c12c(ncnc1CCNCC2)NCCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H23N5O/c21-14(20-9-1-2-10-20)5-8-17-15-12-3-6-16-7-4-13(12)18-11-19-15/h11,16H,1-10H2,(H,17,18,19)
• InChIKey: CZMOYEIRGGYFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: N-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.389619
• LogD (pH = 7.4): -2.2888327
• Log P: -0.20510389
• Molar Refractivity: 83.905 cm^3
• Polarizability: 31.062222 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -2.69
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4