4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}morpholine-2-carboxylic acid

• ChemBase ID: 629367
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: c1(N2CC(C(=O)O)OCC2)c2c(ncn1)CCC2
• Canonical SMILES: OC(=O)C1OCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C12H15N3O3/c16-12(17)10-6-15(4-5-18-10)11-8-2-1-3-9(8)13-7-14-11/h7,10H,1-6H2,(H,16,17)
• InChIKey: BXFJBVAIAUNMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}morpholine-2-carboxylic acid
• Synonyms: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3419034
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0464224
• LogD (pH = 7.4): -2.2259285
• Log P: -0.7869275
• Molar Refractivity: 64.8262 cm^3
• Polarizability: 24.092718 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -0.8
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2