1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 454805
• Molecular Formular: C16H26N4O4
• Molecular Mass: 338.40204
• Monoisotopic Mass: 338.19540533
• SMILES: C1(C(=O)O)(CN(c2cc(ncn2)NCCO)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)c1ncnc(c1)NCCO)C(=O)O
• InChI: InChI=1S/C16H26N4O4/c1-24-9-3-5-16(15(22)23)4-2-7-20(11-16)14-10-13(17-6-8-21)18-12-19-14/h10,12,21H,2-9,11H2,1H3,(H,22,23)(H,17,18,19)
• InChIKey: GFNPRIKVACFRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9514055
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.1533641
• LogD (pH = 7.4): -1.623425
• Log P: -1.1339446
• Molar Refractivity: 92.8748 cm^3
• Polarizability: 34.0867 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.14
• LOG S: -2.25
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 9