2-[(5-{[butyl(furan-2-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

• ChemBase ID: 713408
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(ncc(CN(Cc2occc2)CCCC)cn1)NCC(=O)O
• Canonical SMILES: CCCCN(Cc1ccco1)Cc1cnc(nc1)NCC(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-2-3-6-20(12-14-5-4-7-23-14)11-13-8-17-16(18-9-13)19-10-15(21)22/h4-5,7-9H,2-3,6,10-12H2,1H3,(H,21,22)(H,17,18,19)
• InChIKey: PDZVVELDDPVKJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-{[butyl(furan-2-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid
• IUPAC Traditional name: [(5-{[butyl(furan-2-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid
• Synonyms: [(5-{[butyl(2-furylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9457583
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0013672
• LogD (pH = 7.4): -1.1111325
• Log P: -1.0023861
• Molar Refractivity: 88.3665 cm^3
• Polarizability: 32.933815 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.33
• LOG S: -5.58
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 10