2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 643469
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c(nc(nc1)N)C)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C16H18N6O2/c1-9-11(8-19-15(17)20-9)14(23)18-7-10-4-5-12-13(6-10)22(3)16(24)21(12)2/h4-6,8H,7H2,1-3H3,(H,18,23)(H2,17,19,20)
• InChIKey: DGAXVNQNZCVADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08678
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08986441
• LogD (pH = 7.4): 0.09189151
• Log P: 0.0919175
• Molar Refractivity: 90.7165 cm^3
• Polarizability: 32.874058 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.22
• Polar Surface Area: 107.83 Å^2
• Rotatable Bonds: 3