2-[2-({2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase ID: 492182
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c24-12-13-2-1-8-23(11-13)9-7-21-18-20-6-4-15(22-18)16-10-14(17(25)26)3-5-19-16/h3-6,10,13,24H,1-2,7-9,11-12H2,(H,25,26)(H,20,21,22)
• InChIKey: XKABPOXJWILYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-({2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[2-({2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}amino)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5944858
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.833714
• LogD (pH = 7.4): -1.8581995
• Log P: -1.831497
• Molar Refractivity: 98.8162 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: 0.83
• LOG S: -2.52
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 7