5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 708725
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCC(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)25-22-23-13-20(14-24-22)21(27)26-12-6-8-18(15-26)10-11-19-9-5-4-7-17(19)3/h4-5,7,9,13-14,16,18H,6,8,10-12,15H2,1-3H3,(H,23,24,25)
• InChIKey: SYJJOLDYUSIOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-isopropyl-5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine
• Synonyms: N-isopropyl-5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0242953
• LogD (pH = 7.4): 4.0243754
• Log P: 4.024377
• Molar Refractivity: 111.8531 cm^3
• Polarizability: 41.48408 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.65
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6