2-(methylamino)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide

• ChemBase ID: 387976
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC1(CC1)CN1CCN(CC1)C
• InChI: InChI=1S/C17H27N5O/c1-18-15-11-14(3-6-19-15)16(23)20-12-17(4-5-17)13-22-9-7-21(2)8-10-22/h3,6,11H,4-5,7-10,12-13H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: CQEYELUPDJEBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyridine-4-carboxamide
• Synonyms: 2-(methylamino)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.33127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5251622
• LogD (pH = 7.4): -0.66391355
• Log P: 0.33079848
• Molar Refractivity: 94.2752 cm^3
• Polarizability: 35.25534 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -2.94
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 6