N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 677982
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H23N5O/c1-12-8-13(2)22(21-12)11-17(5-6-17)10-20-16(23)14-4-7-19-15(9-14)18-3/h4,7-9H,5-6,10-11H2,1-3H3,(H,18,19)(H,20,23)
• InChIKey: AYJFEUTXXPVKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.331101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.925246
• LogD (pH = 7.4): 1.0241266
• Log P: 1.0255468
• Molar Refractivity: 102.9396 cm^3
• Polarizability: 33.65629 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -3.38
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6