4-methyl-5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 855773
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-13-16(10-22-20(21)24-13)19(27)26-9-5-8-15(12-26)18-17(11-23-25-18)14-6-3-2-4-7-14/h2-4,6-7,10-11,15H,5,8-9,12H2,1H3,(H,23,25)(H2,21,22,24)
• InChIKey: HYZOHAIXVPYFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4330858
• LogD (pH = 7.4): 1.4351345
• Log P: 1.4351608
• Molar Refractivity: 106.2969 cm^3
• Polarizability: 40.10551 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.22
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3