2-cyclopropyl-6-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzoxazole

• ChemBase ID: 315346
• Molecular Formular: C22H19N5O2
• Molecular Mass: 385.41856
• Monoisotopic Mass: 385.15387487
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ncccc1)C(=O)c1cc2oc(nc2cc1)C1CC1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]cn2)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C22H19N5O2/c28-22(14-6-7-15-18(11-14)29-21(26-15)13-4-5-13)27-10-8-16-19(25-12-24-16)20(27)17-3-1-2-9-23-17/h1-3,6-7,9,11-13,20H,4-5,8,10H2,(H,24,25)
• InChIKey: WNEADPGCNOAXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-cyclopropyl-6-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzoxazole
• Synonyms: 5-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbonyl]-4-(2-pyridinyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0822735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3433998
• LogD (pH = 7.4): 1.8971659
• Log P: 1.9166638
• Molar Refractivity: 105.2903 cm^3
• Polarizability: 41.267544 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -5.26
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3