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

• ChemBase ID: 452815
• Molecular Formular: C13H16N6O2S
• Molecular Mass: 320.37014
• Monoisotopic Mass: 320.10554478
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N)N
• InChI: InChI=1S/C13H16N6O2S/c1-2-7-9(22-13(15)17-7)11(21)19-4-3-6-8(5-19)16-12(14)18-10(6)20/h2-5H2,1H3,(H2,15,17)(H3,14,16,18,20)
• InChIKey: FALMHPHVKUQSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080907
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.4540861
• LogD (pH = 7.4): -0.44813725
• Log P: -0.4400049
• Molar Refractivity: 83.1899 cm^3
• Polarizability: 30.110193 Å^3
• Polar Surface Area: 126.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.66
• LOG S: -2.28
• Polar Surface Area: 130.99 Å^2
• Rotatable Bonds: 2