2-(3-methylbutyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 570683
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: c12c(=O)[nH]c(nc1CNCC2)CCC(C)C
• Canonical SMILES: CC(CCc1nc2CNCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C12H19N3O/c1-8(2)3-4-11-14-10-7-13-6-5-9(10)12(16)15-11/h8,13H,3-7H2,1-2H3,(H,14,15,16)
• InChIKey: PMBNUAICOQGOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(3-methylbutyl)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(3-methylbutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.244104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8667324
• LogD (pH = 7.4): -0.15026264
• Log P: 0.51341015
• Molar Refractivity: 64.1476 cm^3
• Polarizability: 24.594286 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -2.69
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3