2-(4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 653404
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(c2c(ncn1)CNCC2)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C17H21N7O/c18-15(25)13-2-1-4-20-17(13)24-8-6-23(7-9-24)16-12-3-5-19-10-14(12)21-11-22-16/h1-2,4,11,19H,3,5-10H2,(H2,18,25)
• InChIKey: FVAXSYGFNHAWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyridine-3-carboxamide
• Synonyms: 2-[4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.742899
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0268404
• LogD (pH = 7.4): -0.17100808
• Log P: 0.39761126
• Molar Refractivity: 97.2834 cm^3
• Polarizability: 35.2487 Å^3
• Polar Surface Area: 100.27 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: -1.16
• LOG S: -1.99
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 3