2-{2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 839400
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H18N4O4/c25-19(26)14-4-6-21-16(11-14)15-5-7-22-20(24-15)23-12-13-2-3-17-18(10-13)28-9-1-8-27-17/h2-7,10-11H,1,8-9,12H2,(H,25,26)(H,22,23,24)
• InChIKey: YOWWJWHVNAMRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6689065
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.4501667
• LogD (pH = 7.4): -0.9893439
• Log P: 2.0160549
• Molar Refractivity: 102.789 cm^3
• Polarizability: 39.65502 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.46
• LOG S: -4.06
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 5