1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 579786
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C14H17N5O3/c1-9-11(19-5-2-3-16-14(19)17-9)12(20)18-6-4-15-7-10(8-18)13(21)22/h2-3,5,10,15H,4,6-8H2,1H3,(H,21,22)
• InChIKey: AKVMFKJQKGKXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0505319
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1837044
• LogD (pH = 7.4): -4.2091737
• Log P: -4.1835804
• Molar Refractivity: 79.7267 cm^3
• Polarizability: 29.472534 Å^3
• Polar Surface Area: 99.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.04
• LOG S: -1.83
• Polar Surface Area: 99.83 Å^2
• Rotatable Bonds: 2