methyl (2S,3R)-3-methyl-2-{[4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}pentanoate

• ChemBase ID: 221341
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1(C(=O)N[C@H](C(=O)OC)[C@@H](CC)C)C(c2c(nc[nH]2)CC1)c1ccncc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccncc1)[nH]cn2)C
• InChI: InChI=1S/C19H25N5O3/c1-4-12(2)15(18(25)27-3)23-19(26)24-10-7-14-16(22-11-21-14)17(24)13-5-8-20-9-6-13/h5-6,8-9,11-12,15,17H,4,7,10H2,1-3H3,(H,21,22)(H,23,26)/t12-,15+,17?/m1/s1
• InChIKey: AZAXPLJJQQAZRH-AIMZMQLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3R)-3-methyl-2-{[4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}pentanoate
• IUPAC Traditional name: methyl (2S,3R)-3-methyl-2-[4-(pyridin-4-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]pentanoate

Database IDs

• PubChem SID: 164277251
• PubChem CID: 42648782

CALCULATED PROPERTIES

• Acid pKa: 12.110411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31282648
• LogD (pH = 7.4): 0.9725947
• Log P: 0.9941837
• Molar Refractivity: 99.0795 cm^3
• Polarizability: 38.50148 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds