2-(6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)acetic acid

• ChemBase ID: 386681
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: c1(c2sccc2ncn1)N1CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1scc2)CC(=O)O
• InChI: InChI=1S/C13H16N4O3S/c18-9-5-16(7-11(19)20)2-3-17(6-9)13-12-10(1-4-21-12)14-8-15-13/h1,4,8-9,18H,2-3,5-7H2,(H,19,20)
• InChIKey: IEHLVHNRIPLOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)acetic acid
• IUPAC Traditional name: (6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)acetic acid
• Synonyms: (6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6191103
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7521906
• LogD (pH = 7.4): -2.2092052
• Log P: -1.7638916
• Molar Refractivity: 78.5297 cm^3
• Polarizability: 30.726782 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.28
• LOG S: -4.61
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 3