3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase ID: 424914
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(Nc1cccn2c1nc(n2)C)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C16H22N6O2/c1-11-17-15-12(5-4-8-22(15)20-11)18-16(23)19-13-9-24-10-14(13)21-6-2-3-7-21/h4-5,8,13-14H,2-3,6-7,9-10H2,1H3,(H2,18,19,23)/t13-,14-/m0/s1
• InChIKey: TUJHLZSZNXYPNK-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC Traditional name: 3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• Synonyms: N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.65348756
• Log P: 1.2937717
• Molar Refractivity: 101.7875 cm^3
• Polarizability: 33.870632 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.184959
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1099199

供应商提供(Chembridge)

• Log P: 1.07
• LOG S: -2.52
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2