1-(4-aminopyrimidin-2-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 690228
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(cc3)CCC4)CC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c20-16-6-9-21-18(22-16)23-10-7-19(8-11-23,17(24)25)26-15-5-4-13-2-1-3-14(13)12-15/h4-6,9,12H,1-3,7-8,10-11H2,(H,24,25)(H2,20,21,22)
• InChIKey: GDUPVTWNZJLQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(4-aminopyrimidin-2-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.524125
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2639929
• LogD (pH = 7.4): 0.8420769
• Log P: 1.2766832
• Molar Refractivity: 99.1006 cm^3
• Polarizability: 36.58781 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.93
• LOG S: -4.75
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4