2-{4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-N-methylpyrimidin-4-amine

• ChemBase ID: 712101
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1c(N2CCC(c3cc(n[nH]3)c3occc3)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1[nH]nc(c1)c1ccco1
• InChI: InChI=1S/C17H20N6O/c1-18-16-4-7-19-17(20-16)23-8-5-12(6-9-23)13-11-14(22-21-13)15-3-2-10-24-15/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,21,22)(H,18,19,20)
• InChIKey: LPQVXHMODANYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-N-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-{4-[5-(furan-2-yl)-2H-pyrazol-3-yl]piperidin-1-yl}-N-methylpyrimidin-4-amine
• Synonyms: 2-{4-[3-(2-furyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.130311
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1853666
• LogD (pH = 7.4): 2.2549086
• Log P: 2.4145439
• Molar Refractivity: 95.1868 cm^3
• Polarizability: 35.28245 Å^3
• Polar Surface Area: 82.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -4.43
• Polar Surface Area: 82.87 Å^2
• Rotatable Bonds: 4