2-{2-[(1H-indol-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 561551
• Molecular Formular: C19H15N5O2
• Molecular Mass: 345.3547
• Monoisotopic Mass: 345.12257475
• SMILES: [nH]1c(cc2c1cccc2)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H15N5O2/c25-18(26)13-5-7-20-17(10-13)16-6-8-21-19(24-16)22-11-14-9-12-3-1-2-4-15(12)23-14/h1-10,23H,11H2,(H,25,26)(H,21,22,24)
• InChIKey: MMVRXBDQYIJEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1H-indol-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[(1H-indol-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(1H-indol-2-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6667469
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.89581835
• LogD (pH = 7.4): -0.5436902
• Log P: 2.4669724
• Molar Refractivity: 97.9302 cm^3
• Polarizability: 38.711483 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.33
• LOG S: -3.71
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5