2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 839752
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: c1(C(=O)C2CN(c3nc(ccn3)N)CCC2)n(ccn1)C
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C14H18N6O/c1-19-8-6-16-13(19)12(21)10-3-2-7-20(9-10)14-17-5-4-11(15)18-14/h4-6,8,10H,2-3,7,9H2,1H3,(H2,15,17,18)
• InChIKey: ADSJMWYFGBMUGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: [1-(4-amino-2-pyrimidinyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.548107
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20424682
• LogD (pH = 7.4): 0.88681483
• Log P: 1.068105
• Molar Refractivity: 81.4845 cm^3
• Polarizability: 29.398989 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.25
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3