2-[(4-methoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 850199
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c12c(=O)[nH]c(nc1CCNCC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2CCNCCc2c(=O)[nH]1
• InChI: InChI=1S/C16H19N3O2/c1-21-12-4-2-11(3-5-12)10-15-18-14-7-9-17-8-6-13(14)16(20)19-15/h2-5,17H,6-10H2,1H3,(H,18,19,20)
• InChIKey: MFMJRDJXXOTRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 2-(4-methoxybenzyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.907231
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5479026
• LogD (pH = 7.4): -1.4913265
• Log P: -0.26368317
• Molar Refractivity: 81.8206 cm^3
• Polarizability: 31.180088 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -1.76
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3