4-(7-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase ID: 604580
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(c1c3c(ncn1)CCC3)CC2
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc2CN(CCc2c(=O)[nH]1)c1ncnc2c1CCC2
• InChI: InChI=1S/C21H20N6O2/c22-18(28)12-4-6-13(7-5-12)19-25-17-10-27(9-8-15(17)21(29)26-19)20-14-2-1-3-16(14)23-11-24-20/h4-7,11H,1-3,8-10H2,(H2,22,28)(H,25,26,29)
• InChIKey: XBCKNKXOEDXQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC Traditional name: 4-(7-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• Synonyms: 4-[7-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.996724
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1306388
• LogD (pH = 7.4): 1.4103884
• Log P: 1.4253266
• Molar Refractivity: 110.7474 cm^3
• Polarizability: 39.88449 Å^3
• Polar Surface Area: 113.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -3.3
• Polar Surface Area: 117.86 Å^2
• Rotatable Bonds: 3