5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 577929
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(n[nH]c(c1)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1n[nH]c(c1)C)CCc1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-14-12-17(24-23-14)19(26)22-13-15-6-5-10-21-18(15)25(2)11-8-16-7-3-4-9-20-16/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: ZQMISLMWGVAUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.006241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0068903
• LogD (pH = 7.4): 1.9403579
• Log P: 1.9717453
• Molar Refractivity: 102.3289 cm^3
• Polarizability: 37.562428 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -5.11
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7