1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 356250
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2cc(ncn2)NCCO)CC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C16H22N6O3/c1-12-17-4-8-22(12)16(15(24)25)2-6-21(7-3-16)14-10-13(18-5-9-23)19-11-20-14/h4,8,10-11,23H,2-3,5-7,9H2,1H3,(H,24,25)(H,18,19,20)
• InChIKey: CNOXHGDPVBESMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3169901
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.8334305
• LogD (pH = 7.4): -1.9033483
• Log P: -1.8914229
• Molar Refractivity: 94.2016 cm^3
• Polarizability: 34.213585 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.36
• LOG S: -1.64
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 6