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

• ChemBase ID: 695561
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(cc([nH]n1)N)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1n[nH]c(c1)N)CCc1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-25(10-7-14-6-2-3-8-20-14)17-13(5-4-9-21-17)12-22-18(26)15-11-16(19)24-23-15/h2-6,8-9,11H,7,10,12H2,1H3,(H,22,26)(H3,19,23,24)
• InChIKey: FRIJMPQZSCKZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7675495
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.067630045
• LogD (pH = 7.4): 1.0004442
• Log P: 1.0325489
• Molar Refractivity: 101.1329 cm^3
• Polarizability: 36.94452 Å^3
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.01
• LOG S: -1.78
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 7