N-cyclopropyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-2-carboxamide

• ChemBase ID: 763128
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: C(=O)(c1cc(N2CCN(Cc3ncccc3C)CC2)ccn1)NC1CC1
• Canonical SMILES: O=C(c1nccc(c1)N1CCN(CC1)Cc1ncccc1C)NC1CC1
• InChI: InChI=1S/C20H25N5O/c1-15-3-2-7-21-19(15)14-24-9-11-25(12-10-24)17-6-8-22-18(13-17)20(26)23-16-4-5-16/h2-3,6-8,13,16H,4-5,9-12,14H2,1H3,(H,23,26)
• InChIKey: XPYOFWXEMSOEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-2-carboxamide
• Synonyms: N-cyclopropyl-4-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686438
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5437177
• LogD (pH = 7.4): 1.6675574
• Log P: 1.738162
• Molar Refractivity: 102.1688 cm^3
• Polarizability: 38.66217 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.12
• LOG S: -0.82
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5