methyl 5-cyano-2-methyl-6-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-3-carboxylate

• ChemBase ID: 554912
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-5-4-6-21-17(13)23-7-9-24(10-8-23)18-15(12-20)11-16(14(2)22-18)19(25)26-3/h4-6,11H,7-10H2,1-3H3
• InChIKey: UBQXWBIHSDVTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-cyano-2-methyl-6-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-cyano-2-methyl-6-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-3-carboxylate
• Synonyms: methyl 5-cyano-2-methyl-6-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9181994
• LogD (pH = 7.4): 2.9623919
• Log P: 3.0774643
• Molar Refractivity: 100.728 cm^3
• Polarizability: 36.84347 Å^3
• Polar Surface Area: 82.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.05
• LOG S: -4.63
• Polar Surface Area: 82.35 Å^2
• Rotatable Bonds: 4