1-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidine-3-carboxamide

• ChemBase ID: 733994
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n1c(c2c(nc1C)nccc2)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C16H22N6O/c1-11-20-15-13(5-2-6-18-15)16(21-11)19-7-9-22-8-3-4-12(10-22)14(17)23/h2,5-6,12H,3-4,7-10H2,1H3,(H2,17,23)(H,18,19,20,21)
• InChIKey: OWXAVRFYUMUZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidine-3-carboxamide
• Synonyms: 1-{2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.075285
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.412706
• LogD (pH = 7.4): -0.6781495
• Log P: 0.6923348
• Molar Refractivity: 91.4173 cm^3
• Polarizability: 34.1264 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.59
• LOG S: -3.03
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5