7-(6-chloropyridazin-3-yl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 758666
• Molecular Formular: C13H14ClN5O
• Molecular Mass: 291.73616
• Monoisotopic Mass: 291.08868777
• SMILES: c12c(=O)[nH]c(nc1CCN(c1nnc(cc1)Cl)CC2)C
• Canonical SMILES: Clc1ccc(nn1)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C13H14ClN5O/c1-8-15-10-5-7-19(6-4-9(10)13(20)16-8)12-3-2-11(14)17-18-12/h2-3H,4-7H2,1H3,(H,15,16,20)
• InChIKey: QXSOTNIPDCERPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(6-chloropyridazin-3-yl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-(6-chloropyridazin-3-yl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-(6-chloropyridazin-3-yl)-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.981219
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44884276
• LogD (pH = 7.4): 0.43921033
• Log P: 0.4491599
• Molar Refractivity: 80.3147 cm^3
• Polarizability: 28.498545 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -1.64
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 1