N'1-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase ID: 552263
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: C1(CC1)(C(=O)NCc1c(N2CCN(CC2)C)nccc1)C(=O)N
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H23N5O2/c1-20-7-9-21(10-8-20)13-12(3-2-6-18-13)11-19-15(23)16(4-5-16)14(17)22/h2-3,6H,4-5,7-11H2,1H3,(H2,17,22)(H,19,23)
• InChIKey: SSCXDTSYDFZZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.009239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.025112
• LogD (pH = 7.4): -0.33879024
• Log P: -0.029630095
• Molar Refractivity: 88.0501 cm^3
• Polarizability: 33.33117 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.01
• LOG S: -1.11
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5