(2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide

• ChemBase ID: 488953
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)[C@H](Cc1nc[nH]c1)N)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C16H20N6O/c1-21(16(23)12(17)7-11-8-18-10-19-11)9-15-20-13-5-3-4-6-14(13)22(15)2/h3-6,8,10,12H,7,9,17H2,1-2H3,(H,18,19)/t12-/m0/s1
• InChIKey: KPDQSPWQSJHHRD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]propanamide
• Synonyms: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-L-histidinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.841643
• LogD (pH = 7.4): -0.6420529
• Log P: -0.06304821
• Molar Refractivity: 86.8557 cm^3
• Polarizability: 34.75256 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -1.98
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 5