3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase ID: 582787
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: n1(c(=O)c2c(nc1)ccnc2)Cc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=c1n(cnc2c1cncc2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H17N5O/c22-16-12-8-17-7-6-13(12)18-10-21(16)9-15-11-4-2-1-3-5-14(11)19-20-15/h6-8,10H,1-5,9H2,(H,19,20)
• InChIKey: CJVAYFGLEAUWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}pyrido[4,3-d]pyrimidin-4-one
• Synonyms: 3-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)pyrido[4,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.419662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5008398
• LogD (pH = 7.4): 1.501779
• Log P: 1.501791
• Molar Refractivity: 85.5317 cm^3
• Polarizability: 30.663982 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.19
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2