1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 487368
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c12n(c(CC(=O)N3CC(CC3)(CN(C)C)O)cn1)cccc2C
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)Cc1cnc2n1cccc2C)C
• InChI: InChI=1S/C17H24N4O2/c1-13-5-4-7-21-14(10-18-16(13)21)9-15(22)20-8-6-17(23,12-20)11-19(2)3/h4-5,7,10,23H,6,8-9,11-12H2,1-3H3
• InChIKey: PAHKGBCVRNQRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: 3-[(dimethylamino)methyl]-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.3186502
• LogD (pH = 7.4): -1.9777656
• Log P: -0.32835716
• Molar Refractivity: 90.5459 cm^3
• Polarizability: 34.251312 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -2.81
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4