2-(dimethylamino)-7-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 509799
• Molecular Formular: C14H19N7O2
• Molecular Mass: 317.34636
• Monoisotopic Mass: 317.16002288
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C(n1ncnc1)C)CC2)N(C)C
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C14H19N7O2/c1-9(21-8-15-7-16-21)13(23)20-5-4-10-11(6-20)17-14(19(2)3)18-12(10)22/h7-9H,4-6H2,1-3H3,(H,17,18,22)
• InChIKey: SSMXMSGKTYBXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-[2-(1,2,4-triazol-1-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006322
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2844151
• LogD (pH = 7.4): -1.2583295
• Log P: -1.2483766
• Molar Refractivity: 96.2744 cm^3
• Polarizability: 31.035742 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.96
• LOG S: -2.0
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 3