2-(2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 357711
• Molecular Formular: C21H17N5O2
• Molecular Mass: 371.39198
• Monoisotopic Mass: 371.13822481
• SMILES: c12c(c3c([nH]1)cccc3)CCN(c1nc(c3cc(C(=O)O)ccn3)ccn1)C2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H17N5O2/c27-20(28)13-5-8-22-18(11-13)17-6-9-23-21(25-17)26-10-7-15-14-3-1-2-4-16(14)24-19(15)12-26/h1-6,8-9,11,24H,7,10,12H2,(H,27,28)
• InChIKey: UKUNROLOMWLXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-[2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6397703
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5707396
• LogD (pH = 7.4): 0.1312569
• Log P: 3.2119482
• Molar Refractivity: 105.4746 cm^3
• Polarizability: 41.5856 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.44
• LOG S: -4.85
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3