N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase ID: 424703
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)CCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C17H24N6O/c1-18-17-19-9-12(10-20-17)11-23(2)16(24)8-7-15-13-5-3-4-6-14(13)21-22-15/h9-10H,3-8,11H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: XJPPMKQRLHHGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• Synonyms: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.867607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0404017
• LogD (pH = 7.4): 1.0429149
• Log P: 1.042947
• Molar Refractivity: 95.7762 cm^3
• Polarizability: 34.828335 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -1.94
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6