1-(4-amino-5-methylpyrimidin-2-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 416615
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2nc(c(cn2)C)N)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncc(c(n1)N)C)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H20N6O3/c1-12-11-20-17(21-15(12)19)23-8-5-18(6-9-23,16(25)26)24-7-4-13(22-24)14-3-2-10-27-14/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,25,26)(H2,19,20,21)
• InChIKey: ZOHLWDBQTSLOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-5-methylpyrimidin-2-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-amino-5-methylpyrimidin-2-yl)-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• Synonyms: 1-(4-amino-5-methylpyrimidin-2-yl)-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9613676
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.4643249
• LogD (pH = 7.4): -0.10052139
• Log P: 0.48900557
• Molar Refractivity: 110.8559 cm^3
• Polarizability: 37.67446 Å^3
• Polar Surface Area: 123.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.98
• LOG S: -4.04
• Polar Surface Area: 123.3 Å^2
• Rotatable Bonds: 4