2-amino-7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 641464
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1c(nc3c(c1)CCC3)OC)CC2
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H19N5O3/c1-25-15-11(7-9-3-2-4-12(9)19-15)16(24)22-6-5-10-13(8-22)20-17(18)21-14(10)23/h7H,2-6,8H2,1H3,(H3,18,20,21,23)
• InChIKey: RVWRCNAMMHYADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080899
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17104635
• LogD (pH = 7.4): 0.17415546
• Log P: 0.18224818
• Molar Refractivity: 91.8825 cm^3
• Polarizability: 33.77333 Å^3
• Polar Surface Area: 109.91 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: 1.1
• LOG S: -2.63
• Polar Surface Area: 114.2 Å^2
• Rotatable Bonds: 2