N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 421512
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H21N5O2/c1-12-10-13(2)22-18(25)16(12)19(26)23-15-5-8-24(9-6-15)17-14(11-20)4-3-7-21-17/h3-4,7,10,15H,5-6,8-9H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: TXGNNKGRICMRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[1-(3-cyano-2-pyridinyl)-4-piperidinyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6161504
• LogD (pH = 7.4): 0.61697906
• Log P: 0.61708003
• Molar Refractivity: 100.7674 cm^3
• Polarizability: 36.836285 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -2.46
• Polar Surface Area: 101.88 Å^2
• Rotatable Bonds: 3