1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 671988
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H26N6O2/c1-12-11-14(21-16(19)20-12)23-9-6-18(7-10-23,15(25)26)24-8-5-13(22-24)17(2,3)4/h5,8,11H,6-7,9-10H2,1-4H3,(H,25,26)(H2,19,20,21)
• InChIKey: MCPHLUPBJSXPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-tert-butylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7360218
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.446012
• LogD (pH = 7.4): 0.35781524
• Log P: 0.4407334
• Molar Refractivity: 111.545 cm^3
• Polarizability: 37.13589 Å^3
• Polar Surface Area: 110.16 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: 2.21
• LOG S: -3.31
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 4