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

• ChemBase ID: 465971
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCC1CCNCC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCC1CCNCC1
• InChI: InChI=1S/C16H19N5O2/c22-15(23)12-3-7-18-14(9-12)13-4-8-19-16(21-13)20-10-11-1-5-17-6-2-11/h3-4,7-9,11,17H,1-2,5-6,10H2,(H,22,23)(H,19,20,21)
• InChIKey: VRCKDQLIHXJGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6768625
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.3125302
• LogD (pH = 7.4): -1.3074845
• Log P: -1.3073246
• Molar Refractivity: 87.328 cm^3
• Polarizability: 33.911774 Å^3
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.1
• LOG S: -2.42
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 5