2,3-dimethyl-7-[2-(methylamino)pyridine-4-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 755996
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1cc(ncc1)NC)CC2)C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H21N5O2/c1-11-20-14-6-9-22(8-5-13(14)17(24)21(11)3)16(23)12-4-7-19-15(10-12)18-2/h4,7,10H,5-6,8-9H2,1-3H3,(H,18,19)
• InChIKey: GCJPGHIJROAEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-7-[2-(methylamino)pyridine-4-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 2,3-dimethyl-7-[2-(methylamino)pyridine-4-carbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 2,3-dimethyl-7-[2-(methylamino)isonicotinoyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5979227
• LogD (pH = 7.4): -0.5101409
• Log P: -0.50888926
• Molar Refractivity: 94.119 cm^3
• Polarizability: 33.92527 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.39
• LOG S: -2.56
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 2