1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 863864
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(C(=O)N2CCC(n3cncc3)(C(=O)O)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cnc(nc1C)C1CC1)n1cncc1
• InChI: InChI=1S/C18H21N5O3/c1-12-14(10-20-15(21-12)13-2-3-13)16(24)22-7-4-18(5-8-22,17(25)26)23-9-6-19-11-23/h6,9-11,13H,2-5,7-8H2,1H3,(H,25,26)
• InChIKey: OKUXYJCKOZASMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.890762
• LogD (pH = 7.4): -1.6035126
• Log P: -0.8713818
• Molar Refractivity: 93.7061 cm^3
• Polarizability: 35.185535 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1588101

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.69
• LOG S: -2.51
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4