N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 629671
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2cn3CCc4c3c(c2=O)ccc4)nc(c1)O
• InChI: InChI=1S/C18H17N5O3/c19-13-8-15(24)22-14(21-13)4-6-20-18(26)12-9-23-7-5-10-2-1-3-11(16(10)23)17(12)25/h1-3,8-9H,4-7H2,(H,20,26)(H3,19,21,22,24)
• InChIKey: SZACHNGCZZZSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC Traditional name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• Synonyms: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.070487
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.4268774
• LogD (pH = 7.4): 1.4271898
• Log P: 1.4272029
• Molar Refractivity: 98.1516 cm^3
• Polarizability: 35.27546 Å^3
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.71
• LOG S: -2.37
• Polar Surface Area: 123.13 Å^2
• Rotatable Bonds: 4