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

• ChemBase ID: 620393
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)[C@H](c1ccccc1)CC)CC2
• Canonical SMILES: CC[C@H](C(=O)N1CCc2c(C1)nc([nH]c2=O)N)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-2-12(11-6-4-3-5-7-11)16(23)21-9-8-13-14(10-21)19-17(18)20-15(13)22/h3-7,12H,2,8-10H2,1H3,(H3,18,19,20,22)/t12-/m0/s1
• InChIKey: CBCAZEPNBCMEOT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0332808
• LogD (pH = 7.4): 1.0410883
• Log P: 1.0492531
• Molar Refractivity: 88.0322 cm^3
• Polarizability: 33.172806 Å^3
• Polar Surface Area: 87.79 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: 2.08
• LOG S: -3.25
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 3