N4-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 732351
• Molecular Formular: C18H17N7
• Molecular Mass: 331.37448
• Monoisotopic Mass: 331.15454358
• SMILES: n1(c2c(CNc3nc(nc(c3)C)N)cccn2)cnc2c1cccc2
• Canonical SMILES: Cc1cc(NCc2cccnc2n2cnc3c2cccc3)nc(n1)N
• InChI: InChI=1S/C18H17N7/c1-12-9-16(24-18(19)23-12)21-10-13-5-4-8-20-17(13)25-11-22-14-6-2-3-7-15(14)25/h2-9,11H,10H2,1H3,(H3,19,21,23,24)
• InChIKey: LGLYJVGBWNPWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.03993
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.36584255
• LogD (pH = 7.4): 1.5972399
• Log P: 2.3673522
• Molar Refractivity: 109.1408 cm^3
• Polarizability: 37.036835 Å^3
• Polar Surface Area: 94.54 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: 2.57
• LOG S: -3.81
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 4