(2S)-2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine-1-carboxamide

• ChemBase ID: 458216
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)[C@H]1N(C(=O)N)CCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)[C@@H]1CCCN1C(=O)N
• InChI: InChI=1S/C19H23N5O3/c1-27-13-5-2-4-12(10-13)17-21-14-7-9-23(11-15(14)22-17)18(25)16-6-3-8-24(16)19(20)26/h2,4-5,10,16H,3,6-9,11H2,1H3,(H2,20,26)(H,21,22)/t16-/m0/s1
• InChIKey: XGIHHYNJXWIWQN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-{[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.679117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11092145
• LogD (pH = 7.4): 0.10182337
• Log P: 0.10542698
• Molar Refractivity: 109.83 cm^3
• Polarizability: 38.611534 Å^3
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -3.01
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 3