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

• ChemBase ID: 768935
• Molecular Formular: C15H15Cl2N3O
• Molecular Mass: 324.2051
• Monoisotopic Mass: 323.05921748
• SMILES: c12c(=O)[nH]c(nc1CCNCC2)Cc1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1Cc1nc2CCNCCc2c(=O)[nH]1)Cl
• InChI: InChI=1S/C15H15Cl2N3O/c16-11-2-1-3-12(17)10(11)8-14-19-13-5-7-18-6-4-9(13)15(21)20-14/h1-3,18H,4-8H2,(H,19,20,21)
• InChIKey: OWZNSRSKAXRMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.457621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1457703
• LogD (pH = 7.4): 0.05502038
• Log P: 1.0218549
• Molar Refractivity: 84.967 cm^3
• Polarizability: 32.4356 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.33
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2