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

• ChemBase ID: 313588
• Molecular Formular: C20H17N5O2
• Molecular Mass: 359.38128
• Monoisotopic Mass: 359.13822481
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H17N5O2/c26-19(27)13-5-8-21-18(11-13)17-7-10-23-20(25-17)22-9-6-14-12-24-16-4-2-1-3-15(14)16/h1-5,7-8,10-12,24H,6,9H2,(H,26,27)(H,22,23,25)
• InChIKey: QDPAZMGODHSXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6767666
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2645683
• LogD (pH = 7.4): -0.17494981
• Log P: 2.8116703
• Molar Refractivity: 102.8077 cm^3
• Polarizability: 40.479195 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.74
• LOG S: -4.16
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 6