(2R)-2-amino-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 531486
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)[C@H](N)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)[C@H](N)C
• InChI: InChI=1S/C16H20N4O2/c1-10(17)16(21)20-7-6-13-14(9-20)19-15(18-13)11-4-3-5-12(8-11)22-2/h3-5,8,10H,6-7,9,17H2,1-2H3,(H,18,19)/t10-/m1/s1
• InChIKey: IYYLKNZVQZBVLQ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• Synonyms: (2R)-1-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.679382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5187593
• LogD (pH = 7.4): -0.6763592
• Log P: 0.34746033
• Molar Refractivity: 94.0204 cm^3
• Polarizability: 32.97443 Å^3
• Polar Surface Area: 84.24 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: 1.1
• LOG S: -2.33
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3