N-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase ID: 373184
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(C(=O)N2CCC(Nc3ncccn3)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C20H22N6O2/c1-28-16-5-2-4-14(12-16)18-17(13-23-25-18)19(27)26-10-6-15(7-11-26)24-20-21-8-3-9-22-20/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H,23,25)(H,21,22,24)
• InChIKey: ORDCNYWMWYOHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: N-(1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}piperidin-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -3.47
• Polar Surface Area: 96.03 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.622147
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.485493
• LogD (pH = 7.4): 1.4884633
• Log P: 1.488763
• Molar Refractivity: 108.1697 cm^3
• Polarizability: 40.866318 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 5