5-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]isoquinoline

• ChemBase ID: 608501
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2c3c(cncc3)ccc2)ncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1cccc2c1ccnc2
• InChI: InChI=1S/C20H20N4O/c1-23-9-11-24(12-10-23)20(25)15-5-8-22-19(13-15)18-4-2-3-16-14-21-7-6-17(16)18/h2-8,13-14H,9-12H2,1H3
• InChIKey: HHSSKFWZKPODGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]isoquinoline
• IUPAC Traditional name: 5-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]isoquinoline
• Synonyms: 5-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35516587
• LogD (pH = 7.4): 1.6144373
• Log P: 1.7055655
• Molar Refractivity: 97.8805 cm^3
• Polarizability: 39.9073 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -3.34
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2