N1-phenyl-N2-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine

• ChemBase ID: 663011
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCNc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCNc1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H22N6O/c28-21(16-5-4-9-22-13-16)27-12-8-18-19(14-27)25-15-26-20(18)24-11-10-23-17-6-2-1-3-7-17/h1-7,9,13,15,23H,8,10-12,14H2,(H,24,25,26)
• InChIKey: KMODVFYYGHNWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-phenyl-N2-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
• IUPAC Traditional name: N1-phenyl-N2-[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
• Synonyms: N-phenyl-N'-[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.115265
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2345303
• LogD (pH = 7.4): 1.3165238
• Log P: 1.3176236
• Molar Refractivity: 111.6273 cm^3
• Polarizability: 40.41405 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.49
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6