6-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-N-propylpyridine-3-carboxamide

• ChemBase ID: 585076
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c12c(=O)n(c(nc1CCN(c1ncc(C(=O)NCCC)cc1)CC2)C)C
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H25N5O2/c1-4-9-20-18(25)14-5-6-17(21-12-14)24-10-7-15-16(8-11-24)22-13(2)23(3)19(15)26/h5-6,12H,4,7-11H2,1-3H3,(H,20,25)
• InChIKey: XXIXXGSQMAZFQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-N-propylpyridine-3-carboxamide
• IUPAC Traditional name: 6-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-N-propylpyridine-3-carboxamide
• Synonyms: 6-(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-N-propylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.61503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6936513
• LogD (pH = 7.4): 0.7807893
• Log P: 0.78203076
• Molar Refractivity: 102.7297 cm^3
• Polarizability: 37.59624 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.01
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4