7-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 627219
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c12c(=O)n(c(nc1CCN(CC2)Cc1ccc(C#CCCO)cc1)C)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H25N3O2/c1-16-22-20-11-13-24(12-10-19(20)21(26)23(16)2)15-18-8-6-17(7-9-18)5-3-4-14-25/h6-9,25H,4,10-15H2,1-2H3
• InChIKey: WRXKSXPVVZRSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-[4-(4-hydroxybut-1-yn-1-yl)benzyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.819513
• LogD (pH = 7.4): -0.15114394
• Log P: 1.2801073
• Molar Refractivity: 102.6423 cm^3
• Polarizability: 39.2233 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.5
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5