5-({[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 759346
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(nc(c1)CN)C)C
• Canonical SMILES: NCc1cc(NCc2ccc3c(c2)n(C)c(=O)n3C)nc(n1)C
• InChI: InChI=1S/C16H20N6O/c1-10-19-12(8-17)7-15(20-10)18-9-11-4-5-13-14(6-11)22(3)16(23)21(13)2/h4-7H,8-9,17H2,1-3H3,(H,18,19,20)
• InChIKey: NPTDLQPAGZANRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-({[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-({[6-(aminomethyl)-2-methylpyrimidin-4-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.964127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2501671
• LogD (pH = 7.4): 0.43434966
• Log P: 1.5333169
• Molar Refractivity: 90.5864 cm^3
• Polarizability: 33.354122 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -2.54
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 4