5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 462316
• Molecular Formular: C19H20N8O
• Molecular Mass: 376.4151
• Monoisotopic Mass: 376.1760073
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C19H20N8O/c1-20-19-21-8-13(9-22-19)10-26(2)18(28)16-7-14(24-25-16)11-27-12-23-15-5-3-4-6-17(15)27/h3-9,12H,10-11H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: YHVHEXHRQQZUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.496628
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7814319
• LogD (pH = 7.4): 1.0591028
• Log P: 1.068208
• Molar Refractivity: 107.9592 cm^3
• Polarizability: 40.115925 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.87
• LOG S: -2.51
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 6