4-(cyclopropylmethyl)-1-(2,6-diaminopyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 785243
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: n1c(N2CCC(C(=O)O)(CC3CC3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C14H21N5O2/c15-10-7-11(18-13(16)17-10)19-5-3-14(4-6-19,12(20)21)8-9-1-2-9/h7,9H,1-6,8H2,(H,20,21)(H4,15,16,17,18)
• InChIKey: OSIGSSUAODYCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-(2,6-diaminopyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-(2,6-diaminopyrimidin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(cyclopropylmethyl)-1-(2,6-diaminopyrimidin-4-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.047593
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.44505355
• LogD (pH = 7.4): -0.871167
• Log P: -0.47037238
• Molar Refractivity: 81.956 cm^3
• Polarizability: 29.4782 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: 1.14
• LOG S: -1.9
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 4