5-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine

• ChemBase ID: 556045
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H26N6O/c1-2-20-19-22-10-16(11-23-19)18(26)25-8-3-4-15(13-25)17-21-7-9-24(17)12-14-5-6-14/h7,9-11,14-15H,2-6,8,12-13H2,1H3,(H,20,22,23)
• InChIKey: HRHUIAHOXXUDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-N-ethylpyrimidin-2-amine
• Synonyms: 5-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-N-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.321615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62383324
• LogD (pH = 7.4): 1.2617732
• Log P: 1.2905576
• Molar Refractivity: 102.3589 cm^3
• Polarizability: 37.65623 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.15
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6