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

• ChemBase ID: 751731
• Molecular Formular: C21H30ClN5
• Molecular Mass: 387.9494
• Monoisotopic Mass: 387.21897367
• SMILES: C1(c2nc(ncc2)NCC(CN(C)C)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CN(CC(CNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)C)C
• InChI: InChI=1S/C21H30ClN5/c1-16(15-27(2)3)14-25-20-24-11-8-19(26-20)21(9-12-23-13-10-21)17-6-4-5-7-18(17)22/h4-8,11,16,23H,9-10,12-15H2,1-3H3,(H,24,25,26)
• InChIKey: MJNDKWYQMAEJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.734246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.334536
• LogD (pH = 7.4): -1.3240715
• Log P: 3.2880385
• Molar Refractivity: 125.0813 cm^3
• Polarizability: 43.638058 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: 3.08
• LOG S: -3.65
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 7