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

• ChemBase ID: 578307
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2c(nc(nc2)C2CC2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cnc(nc1C)C1CC1)n1cccn1
• InChI: InChI=1S/C18H21N5O3/c1-12-14(11-19-15(21-12)13-3-4-13)16(24)22-9-5-18(6-10-22,17(25)26)23-8-2-7-20-23/h2,7-8,11,13H,3-6,9-10H2,1H3,(H,25,26)
• InChIKey: CDHUOPJDBYLVIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2194898
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8818831
• LogD (pH = 7.4): -3.05554
• Log P: 0.1379887
• Molar Refractivity: 104.758 cm^3
• Polarizability: 35.18025 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.31
• LOG S: -2.84
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4