2-(6-hydroxy-4-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-1,4-diazepan-1-yl)acetic acid

• ChemBase ID: 706868
• Molecular Formular: C13H21N5O4
• Molecular Mass: 311.33694
• Monoisotopic Mass: 311.15935418
• SMILES: N1(c2cc(ncn2)NCCO)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC(C1)O)CC(=O)O
• InChI: InChI=1S/C13H21N5O4/c19-4-1-14-11-5-12(16-9-15-11)18-3-2-17(8-13(21)22)6-10(20)7-18/h5,9-10,19-20H,1-4,6-8H2,(H,21,22)(H,14,15,16)
• InChIKey: RPEDEFWGLMLWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9469636
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -5.0929794
• LogD (pH = 7.4): -3.9930046
• Log P: -3.9753501
• Molar Refractivity: 82.3612 cm^3
• Polarizability: 30.068811 Å^3
• Polar Surface Area: 122.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: -0.16
• LOG S: -3.4
• Polar Surface Area: 122.05 Å^2
• Rotatable Bonds: 6