4-(1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-1-oxopropan-2-yl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 420049
• Molecular Formular: C28H32N6O2
• Molecular Mass: 484.59268
• Monoisotopic Mass: 484.25867429
• SMILES: n1(c(nc2c1nccc2)CC1CCCC1)C1CCN(C(=O)C(c2n[nH]c(=O)c3c2cccc3)C)CC1
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2
• InChI: InChI=1S/C28H32N6O2/c1-18(25-21-9-4-5-10-22(21)27(35)32-31-25)28(36)33-15-12-20(13-16-33)34-24(17-19-7-2-3-8-19)30-23-11-6-14-29-26(23)34/h4-6,9-11,14,18-20H,2-3,7-8,12-13,15-17H2,1H3,(H,32,35)
• InChIKey: WGQPIKFNXAQQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-1-oxopropan-2-yl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(1-{4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-1-oxopropan-2-yl)-2H-phthalazin-1-one
• Synonyms: 4-(2-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}-1-methyl-2-oxoethyl)-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3599236
• LogD (pH = 7.4): 3.3607652
• Log P: 3.3608644
• Molar Refractivity: 137.2714 cm^3
• Polarizability: 52.796516 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.17
• LOG S: -6.67
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 5