1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 854064
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc(nc(c2)C)N2CCCC2)CC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C18H24N6O2/c1-14-13-15(21-17(20-14)23-8-2-3-9-23)22-11-5-18(6-12-22,16(25)26)24-10-4-7-19-24/h4,7,10,13H,2-3,5-6,8-9,11-12H2,1H3,(H,25,26)
• InChIKey: DXLKAPMFMBPWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3259647
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.14620665
• LogD (pH = 7.4): -0.32790706
• Log P: -0.140663
• Molar Refractivity: 110.5203 cm^3
• Polarizability: 36.496323 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -3.33
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4