4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[3-(dimethylamino)propyl]pyrimidin-2-amine

• ChemBase ID: 574367
• Molecular Formular: C20H28ClN5
• Molecular Mass: 373.92282
• Monoisotopic Mass: 373.2033236
• SMILES: C1(c2nc(ncc2)NCCCN(C)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CN(CCCNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C20H28ClN5/c1-26(2)15-5-11-23-19-24-12-8-18(25-19)20(9-13-22-14-10-20)16-6-3-4-7-17(16)21/h3-4,6-8,12,22H,5,9-11,13-15H2,1-2H3,(H,23,24,25)
• InChIKey: BFMDRTNZEGYJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[3-(dimethylamino)propyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[3-(dimethylamino)propyl]pyrimidin-2-amine
• Synonyms: N'-{4-[4-(2-chlorophenyl)-4-piperidinyl]-2-pyrimidinyl}-N,N-dimethyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.866451
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7605667
• LogD (pH = 7.4): -1.5896014
• Log P: 2.8087149
• Molar Refractivity: 120.6649 cm^3
• Polarizability: 41.79522 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -3.25
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 7