2-[(5-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

• ChemBase ID: 359426
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(ncc(CN(Cc2cscc2)C(CC)C)cn1)NCC(=O)O
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1cnc(nc1)NCC(=O)O)C
• InChI: InChI=1S/C16H22N4O2S/c1-3-12(2)20(9-13-4-5-23-11-13)10-14-6-17-16(18-7-14)19-8-15(21)22/h4-7,11-12H,3,8-10H2,1-2H3,(H,21,22)(H,17,18,19)
• InChIKey: AJNDCKBNVAWAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid
• IUPAC Traditional name: [(5-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid
• Synonyms: [(5-{[sec-butyl(3-thienylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9446065
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.30999014
• LogD (pH = 7.4): -0.34846786
• Log P: -0.3104569
• Molar Refractivity: 92.8992 cm^3
• Polarizability: 34.713154 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -5.91
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 9