2-{2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 655716
• Molecular Formular: C18H14N4O4
• Molecular Mass: 350.32816
• Monoisotopic Mass: 350.10150495
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCc1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H14N4O4/c23-17(24)12-3-5-19-14(8-12)13-4-6-20-18(22-13)21-9-11-1-2-15-16(7-11)26-10-25-15/h1-8H,9-10H2,(H,23,24)(H,20,21,22)
• InChIKey: DDEJYVNXFIELAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(1,3-benzodioxol-5-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.69
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 2
• Log P: 2.27

JChem

• Molar Refractivity: 92.7331 cm^3
• Polarizability: 35.977085 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.668211
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.50030094
• LogD (pH = 7.4): -0.9392085
• Log P: 2.0665734