{1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 486389
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)c2cnc(nc2)NCC)CC1)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H24N6O2/c1-3-18-17-20-10-13(11-21-17)16(25)23-7-4-12(5-8-23)14(24)15-19-6-9-22(15)2/h6,9-12,14,24H,3-5,7-8H2,1-2H3,(H,18,20,21)
• InChIKey: FPZHAWIISCWGNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: {1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• Synonyms: (1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-4-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.324278
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.613416
• LogD (pH = 7.4): -0.2584684
• Log P: -0.25043777
• Molar Refractivity: 96.5612 cm^3
• Polarizability: 35.351357 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.26
• LOG S: -1.95
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5