2-(cyclopropylmethyl)-5-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 764697
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nc(Cn2nc(cc2C)C)on1)c1c2c(CN(CC3CC3)CC2)cnc1C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1onc(n1)c1c(C)ncc2c1CCN(C2)CC1CC1
• InChI: InChI=1S/C21H26N6O/c1-13-8-14(2)27(24-13)12-19-23-21(25-28-19)20-15(3)22-9-17-11-26(7-6-18(17)20)10-16-4-5-16/h8-9,16H,4-7,10-12H2,1-3H3
• InChIKey: XBOLLRQXCUJWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-5-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 2-(cyclopropylmethyl)-5-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 2-(cyclopropylmethyl)-5-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.4967576
• LogD (pH = 7.4): 1.2951623
• Log P: 2.4254708
• Molar Refractivity: 130.8983 cm^3
• Polarizability: 41.150204 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0

供应商提供(Chembridge)

• Log P: 1.9
• LOG S: -2.58
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0