5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 328424
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C18H26N6O/c1-4-13-10-21-23-16(13)14-6-5-7-24(11-14)17(25)15-8-19-18(20-9-15)22-12(2)3/h8-10,12,14H,4-7,11H2,1-3H3,(H,21,23)(H,19,20,22)
• InChIKey: FGOYXKSNGSVPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720247
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6894246
• LogD (pH = 7.4): 1.6896396
• Log P: 1.6896424
• Molar Refractivity: 100.8722 cm^3
• Polarizability: 36.537487 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.52
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5