1-(6-aminopyrimidin-4-yl)-4-[(2-methoxyethyl)carbamoyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 568176
• Molecular Formular: C14H22N6O4
• Molecular Mass: 338.36228
• Monoisotopic Mass: 338.17025321
• SMILES: N1(C(=O)NCCOC)CC(C(=O)O)CN(c2cc(ncn2)N)CC1
• Canonical SMILES: COCCNC(=O)N1CCN(CC(C1)C(=O)O)c1ncnc(c1)N
• InChI: InChI=1S/C14H22N6O4/c1-24-5-2-16-14(23)20-4-3-19(7-10(8-20)13(21)22)12-6-11(15)17-9-18-12/h6,9-10H,2-5,7-8H2,1H3,(H,16,23)(H,21,22)(H2,15,17,18)
• InChIKey: MFHHRWGLKBLYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyrimidin-4-yl)-4-[(2-methoxyethyl)carbamoyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(6-aminopyrimidin-4-yl)-4-[(2-methoxyethyl)carbamoyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(6-aminopyrimidin-4-yl)-4-{[(2-methoxyethyl)amino]carbonyl}-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7469766
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.08951
• LogD (pH = 7.4): -3.4630792
• Log P: -3.074929
• Molar Refractivity: 88.2574 cm^3
• Polarizability: 32.221336 Å^3
• Polar Surface Area: 133.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.04
• LOG S: -2.09
• Polar Surface Area: 133.91 Å^2
• Rotatable Bonds: 5