N-(3-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-oxopropyl)-4-methylbenzamide

• ChemBase ID: 663232
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CCNC(=O)c1ccc(cc1)C)CC2)C)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCC(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-4-6-16(7-5-14)20(27)22-11-8-19(26)25-12-9-17-18(10-13-25)23-15(2)24(3)21(17)28/h4-7H,8-13H2,1-3H3,(H,22,27)
• InChIKey: QOUSSPVLRBQEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2866885
• LogD (pH = 7.4): 0.28669828
• Log P: 0.2866984
• Molar Refractivity: 108.3127 cm^3
• Polarizability: 40.329826 Å^3
• Polar Surface Area: 82.08 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: 0.41
• LOG S: -2.34
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4