5-[5-(1H-1,3-benzodiazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-N-ethylpyrimidin-2-amine

• ChemBase ID: 861995
• Molecular Formular: C20H22N8
• Molecular Mass: 374.44228
• Monoisotopic Mass: 374.19674274
• SMILES: c12C(N(Cc3nc4c([nH]3)cccc4)CCc1[nH]cn2)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C1N(CCc2c1nc[nH]2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N8/c1-2-21-20-22-9-13(10-23-20)19-18-16(24-12-25-18)7-8-28(19)11-17-26-14-5-3-4-6-15(14)27-17/h3-6,9-10,12,19H,2,7-8,11H2,1H3,(H,24,25)(H,26,27)(H,21,22,23)
• InChIKey: UOMWXMSGPDLPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(1H-1,3-benzodiazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[5-(1H-1,3-benzodiazol-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-N-ethylpyrimidin-2-amine
• Synonyms: 5-[5-(1H-benzimidazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]-N-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.464755
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.31695718
• LogD (pH = 7.4): 1.1675208
• Log P: 1.2140216
• Molar Refractivity: 109.0915 cm^3
• Polarizability: 41.7585 Å^3
• Polar Surface Area: 98.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.17
• LOG S: -2.93
• Polar Surface Area: 98.41 Å^2
• Rotatable Bonds: 5