2-amino-7-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 486695
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N)CC2)cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C14H17N5O3/c1-7(2)9-5-11(22-18-9)13(21)19-4-3-8-10(6-19)16-14(15)17-12(8)20/h5,7H,3-4,6H2,1-2H3,(H3,15,16,17,20)
• InChIKey: DIPPZYRWYJHWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-(3-isopropyl-1,2-oxazole-5-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-[(3-isopropylisoxazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080908
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27143678
• LogD (pH = 7.4): -0.26714012
• Log P: -0.25902835
• Molar Refractivity: 79.9177 cm^3
• Polarizability: 28.992887 Å^3
• Polar Surface Area: 113.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.82
• LOG S: -2.02
• Polar Surface Area: 118.11 Å^2
• Rotatable Bonds: 2