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

• ChemBase ID: 475731
• Molecular Formular: C13H13ClN4O
• Molecular Mass: 276.72152
• Monoisotopic Mass: 276.07778874
• SMILES: [nH]1c(nc2c(c1=O)CCNC2)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Nc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C13H13ClN4O/c14-8-1-3-9(4-2-8)16-13-17-11-7-15-6-5-10(11)12(19)18-13/h1-4,15H,5-7H2,(H2,16,17,18,19)
• InChIKey: JCTQVYGXVWEYCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.820138
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.222062
• LogD (pH = 7.4): 0.48177308
• Log P: 0.88910496
• Molar Refractivity: 75.7067 cm^3
• Polarizability: 27.994925 Å^3
• Polar Surface Area: 65.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.55
• LOG S: -2.54
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 2