1-(furan-3-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 611200
• Molecular Formular: C16H19N5O4
• Molecular Mass: 345.35316
• Monoisotopic Mass: 345.14370411
• SMILES: c1(nc(ccn1)NC)N1CC(CN(C(=O)c2cocc2)CC1)C(=O)O
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)C(=O)O)C(=O)c1cocc1
• InChI: InChI=1S/C16H19N5O4/c1-17-13-2-4-18-16(19-13)21-6-5-20(8-12(9-21)15(23)24)14(22)11-3-7-25-10-11/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,23,24)(H,17,18,19)
• InChIKey: UUUAYLCFFZQKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(3-furoyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0556946
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0440437
• LogD (pH = 7.4): -1.5338612
• Log P: -1.0744964
• Molar Refractivity: 91.9503 cm^3
• Polarizability: 32.934788 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.48
• LOG S: -2.98
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 4