2-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one

• ChemBase ID: 391423
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: [nH]1c(nc2c(c1=O)CCCCC2)c1cc(CN(Cc2nccnc2)C)ccc1
• Canonical SMILES: CN(Cc1nccnc1)Cc1cccc(c1)c1nc2CCCCCc2c(=O)[nH]1
• InChI: InChI=1S/C22H25N5O/c1-27(15-18-13-23-10-11-24-18)14-16-6-5-7-17(12-16)21-25-20-9-4-2-3-8-19(20)22(28)26-21/h5-7,10-13H,2-4,8-9,14-15H2,1H3,(H,25,26,28)
• InChIKey: GUCPSJLEGUBTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC Traditional name: 2-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• Synonyms: 2-(3-{[methyl(2-pyrazinylmethyl)amino]methyl}phenyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.018016
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1221633
• LogD (pH = 7.4): 2.1368527
• Log P: 2.2026443
• Molar Refractivity: 110.4395 cm^3
• Polarizability: 41.972416 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.72
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5