N-(2,6-difluorophenyl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase ID: 766681
• Molecular Formular: C17H18F2N4O2
• Molecular Mass: 348.3472264
• Monoisotopic Mass: 348.13978228
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)Nc1c(F)cccc1F)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)Nc1c(F)cccc1F
• InChI: InChI=1S/C17H18F2N4O2/c1-10-20-14-7-9-23(8-6-11(14)16(24)22(10)2)17(25)21-15-12(18)4-3-5-13(15)19/h3-5H,6-9H2,1-2H3,(H,21,25)
• InChIKey: OFAQGTPHMITLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-difluorophenyl)-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC Traditional name: N-(2,6-difluorophenyl)-2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• Synonyms: N-(2,6-difluorophenyl)-2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.308291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9804681
• LogD (pH = 7.4): 0.9799666
• Log P: 0.9804759
• Molar Refractivity: 90.6627 cm^3
• Polarizability: 32.629646 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.003
• LOG S: -3.05
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 1