4-methyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase ID: 835727
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C16H22N6O/c1-12-14(11-18-16(17)20-12)15(23)22-9-3-2-5-13(22)6-10-21-8-4-7-19-21/h4,7-8,11,13H,2-3,5-6,9-10H2,1H3,(H2,17,18,20)
• InChIKey: RYCVSIKMWSSROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.990605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.526492
• LogD (pH = 7.4): 0.528605
• Log P: 0.528632
• Molar Refractivity: 100.502 cm^3
• Polarizability: 32.86701 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -2.97
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4