N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase ID: 438418
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCc2ncccc2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-25-13-5-3-7-18(25)10-12-22-20(26)16-8-9-19(23-14-16)24-15-17-6-2-4-11-21-17/h2,4,6,8-9,11,14,18H,3,5,7,10,12-13,15H2,1H3,(H,22,26)(H,23,24)
• InChIKey: JURMLVQQLPLOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide
• Synonyms: N-[2-(1-methyl-2-piperidinyl)ethyl]-6-[(2-pyridinylmethyl)amino]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.630436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9212357
• LogD (pH = 7.4): -0.32337686
• Log P: 1.4741354
• Molar Refractivity: 105.0137 cm^3
• Polarizability: 39.466503 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -4.17
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7