1-(6-aminopyrimidin-4-yl)-4-(1H-1,3-benzodiazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 396735
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: n1(C2(C(=O)O)CCN(c3cc(ncn3)N)CC2)cnc2c1cccc2
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C17H18N6O2/c18-14-9-15(20-10-19-14)22-7-5-17(6-8-22,16(24)25)23-11-21-12-3-1-2-4-13(12)23/h1-4,9-11H,5-8H2,(H,24,25)(H2,18,19,20)
• InChIKey: ZQQAXUDYCUKROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyrimidin-4-yl)-4-(1H-1,3-benzodiazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-aminopyrimidin-4-yl)-4-(1,3-benzodiazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(6-aminopyrimidin-4-yl)-4-(1H-benzimidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.529799
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8614446
• LogD (pH = 7.4): -0.9402797
• Log P: -0.70700693
• Molar Refractivity: 93.9309 cm^3
• Polarizability: 35.557777 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -2.39
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 3