5-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 593992
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: c1(C(=O)C2CN(Cc3cnc(nc3)N)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cnc(nc1)N)Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-25-16-5-4-14(19)7-15(16)17(24)13-3-2-6-23(11-13)10-12-8-21-18(20)22-9-12/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H2,20,21,22)
• InChIKey: FXJFBSHAHZMFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 5-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: {1-[(2-amino-5-pyrimidinyl)methyl]-3-piperidinyl}(5-chloro-2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7869215
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7884732
• LogD (pH = 7.4): 2.1329951
• Log P: 2.270623
• Molar Refractivity: 99.2244 cm^3
• Polarizability: 37.40915 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -3.01
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 4