N-cyclopropyl-1-[2-(methylamino)pyridine-3-carbonyl]piperazine-2-carboxamide

• ChemBase ID: 636525
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: N1(C(=O)c2c(nccc2)NC)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C15H21N5O2/c1-16-13-11(3-2-6-18-13)15(22)20-8-7-17-9-12(20)14(21)19-10-4-5-10/h2-3,6,10,12,17H,4-5,7-9H2,1H3,(H,16,18)(H,19,21)
• InChIKey: PNVKLQUTGKTWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[2-(methylamino)pyridine-3-carbonyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[2-(methylamino)pyridine-3-carbonyl]piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-{[2-(methylamino)-3-pyridinyl]carbonyl}-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.930288
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9798148
• LogD (pH = 7.4): -0.36280733
• Log P: -0.1928893
• Molar Refractivity: 83.7956 cm^3
• Polarizability: 31.291424 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.53
• LOG S: -2.27
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4