2-({3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 840667
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: [nH]1c(=O)c2c(nc1NCCCn1c(ncc1)C(C)C)CNCC2
• Canonical SMILES: CC(c1nccn1CCCNc1nc2CNCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H24N6O/c1-11(2)14-18-7-9-22(14)8-3-5-19-16-20-13-10-17-6-4-12(13)15(23)21-16/h7,9,11,17H,3-6,8,10H2,1-2H3,(H2,19,20,21,23)
• InChIKey: RNKMHMCHMFIMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{[3-(2-isopropylimidazol-1-yl)propyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-{[3-(2-isopropyl-1H-imidazol-1-yl)propyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.115793
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.379408
• LogD (pH = 7.4): -0.8493752
• Log P: -0.086489335
• Molar Refractivity: 89.7915 cm^3
• Polarizability: 33.83459 Å^3
• Polar Surface Area: 83.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.96
• LOG S: -2.33
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 6