3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3H,4H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 460028
• Molecular Formular: C16H13N5O
• Molecular Mass: 291.30732
• Monoisotopic Mass: 291.11201006
• SMILES: n1(c(=O)c2c(nc1)cncc2)Cc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)Cn1cnc2c(c1=O)ccnc2
• InChI: InChI=1S/C16H13N5O/c1-11-2-3-15-19-12(8-20(15)7-11)9-21-10-18-14-6-17-5-4-13(14)16(21)22/h2-8,10H,9H2,1H3
• InChIKey: IYQSLVBCCRXTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4885153
• LogD (pH = 7.4): 0.6276829
• Log P: 0.8364154
• Molar Refractivity: 84.6492 cm^3
• Polarizability: 30.247276 Å^3
• Polar Surface Area: 62.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.77
• LOG S: -1.98
• Polar Surface Area: 65.08 Å^2
• Rotatable Bonds: 2