2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase ID: 698558
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1nc2c(n1C)cccc2)N
• Canonical SMILES: O=C(C(c1c(C)[nH]nc1C)N)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H20N6O/c1-9-14(10(2)21-20-9)15(17)16(23)18-8-13-19-11-6-4-5-7-12(11)22(13)3/h4-7,15H,8,17H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: LVDWTKNNUCDROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]acetamide
• Synonyms: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.978271
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8065004
• LogD (pH = 7.4): -0.14573349
• Log P: 0.1483766
• Molar Refractivity: 88.2556 cm^3
• Polarizability: 34.58262 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.31
• LOG S: -2.6
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 4