N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 682226
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-13-10-14(2)24-18(23-13)12-22-20-16-8-9-21-11-17(16)25-19(26-20)15-6-4-3-5-7-15/h3-7,10,21H,8-9,11-12H2,1-2H3,(H,22,25,26)
• InChIKey: QLSGGTOFXLDVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.794865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.41322988
• LogD (pH = 7.4): 2.168719
• Log P: 2.968222
• Molar Refractivity: 114.6467 cm^3
• Polarizability: 39.37142 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -1.77
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4