1-(4-aminopyrimidin-2-yl)-4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 551261
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(nc(ccn1)N)N1CC(CN(C(=O)C2CC=CC2)CC1)C(=O)O
• Canonical SMILES: Nc1ccnc(n1)N1CCN(CC(C1)C(=O)O)C(=O)C1CC=CC1
• InChI: InChI=1S/C16H21N5O3/c17-13-5-6-18-16(19-13)21-8-7-20(9-12(10-21)15(23)24)14(22)11-3-1-2-4-11/h1-2,5-6,11-12H,3-4,7-10H2,(H,23,24)(H2,17,18,19)
• InChIKey: VMPXIDCCGZYVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(4-aminopyrimidin-2-yl)-4-(cyclopent-3-en-1-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.973197
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0393577
• LogD (pH = 7.4): -1.4730694
• Log P: -1.064702
• Molar Refractivity: 90.9908 cm^3
• Polarizability: 33.013115 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -2.8
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3