3-(1H-1,3-benzodiazol-2-yl)-2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propanoic acid

• ChemBase ID: 551984
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: c1(nc2c([nH]1)cccc2)CC(Nc1nc(c2cnccc2)ccn1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1nc2c([nH]1)cccc2)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H16N6O2/c26-18(27)16(10-17-22-14-5-1-2-6-15(14)23-17)25-19-21-9-7-13(24-19)12-4-3-8-20-11-12/h1-9,11,16H,10H2,(H,22,23)(H,26,27)(H,21,24,25)
• InChIKey: XEVVRZJQJABVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propanoic acid
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propanoic acid
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-[4-(3-pyridinyl)-2-pyrimidinyl]alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7887816
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.30386773
• LogD (pH = 7.4): -1.1112907
• Log P: 0.4594525
• Molar Refractivity: 98.8488 cm^3
• Polarizability: 39.678005 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.5
• LOG S: -2.82
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 6