3-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase ID: 573191
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(=O)n(cnc2c1cncc2)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=c1n(CCc2[nH]nc3c2CCCC3)cnc2c1cncc2
• InChI: InChI=1S/C16H17N5O/c22-16-12-9-17-7-5-13(12)18-10-21(16)8-6-15-11-3-1-2-4-14(11)19-20-15/h5,7,9-10H,1-4,6,8H2,(H,19,20)
• InChIKey: PMELASGUWYRZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrido[4,3-d]pyrimidin-4-one
• Synonyms: 3-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrido[4,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.951012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0633003
• LogD (pH = 7.4): 1.0655054
• Log P: 1.0655335
• Molar Refractivity: 85.7405 cm^3
• Polarizability: 30.664486 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -1.79
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3