3-[(3-chlorophenyl)methyl]-1-(2,6-diaminopyrimidin-4-yl)piperidine-3-carboxylic acid

• ChemBase ID: 856355
• Molecular Formular: C17H20ClN5O2
• Molecular Mass: 361.826
• Monoisotopic Mass: 361.13055259
• SMILES: n1c(N2CC(C(=O)O)(Cc3cc(Cl)ccc3)CCC2)cc(nc1N)N
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1cc(N)nc(n1)N)C(=O)O
• InChI: InChI=1S/C17H20ClN5O2/c18-12-4-1-3-11(7-12)9-17(15(24)25)5-2-6-23(10-17)14-8-13(19)21-16(20)22-14/h1,3-4,7-8H,2,5-6,9-10H2,(H,24,25)(H4,19,20,21,22)
• InChIKey: FPLSGNGPVFAUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methyl]-1-(2,6-diaminopyrimidin-4-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(3-chlorophenyl)methyl]-1-(2,6-diaminopyrimidin-4-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-chlorobenzyl)-1-(2,6-diaminopyrimidin-4-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9994903
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.1753942
• LogD (pH = 7.4): 0.7495085
• Log P: 1.1503721
• Molar Refractivity: 99.3544 cm^3
• Polarizability: 36.140266 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.47
• LOG S: -3.55
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 4