2-[2-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase ID: 770043
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c24-12-14-3-1-2-9-23(14)10-8-21-18-20-7-5-15(22-18)16-11-13(17(25)26)4-6-19-16/h4-7,11,14,24H,1-3,8-10,12H2,(H,25,26)(H,20,21,22)
• InChIKey: ZQUBXBUROKAPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[2-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5942383
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.4336549
• LogD (pH = 7.4): -1.4606999
• Log P: -1.4315169
• Molar Refractivity: 98.4772 cm^3
• Polarizability: 38.220726 Å^3
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.73
• LOG S: -3.28
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 7