4-[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase ID: 659789
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: C(=O)(N1CCC(c2nc(ncc2)N)CC1)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C15H18N6O/c16-13-2-1-11(9-19-13)14(22)21-7-4-10(5-8-21)12-3-6-18-15(17)20-12/h1-3,6,9-10H,4-5,7-8H2,(H2,16,19)(H2,17,18,20)
• InChIKey: LFMLEJVZVFSECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• Synonyms: 4-{1-[(6-aminopyridin-3-yl)carbonyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.21
• LOG S: -2.51
• Polar Surface Area: 111.02 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 85.4852 cm^3
• Polarizability: 30.84931 Å^3
• Polar Surface Area: 111.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.530277
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.041299004
• LogD (pH = 7.4): 0.14353919
• Log P: 0.14651944