4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 350867
• Molecular Formular: C21H28ClN5
• Molecular Mass: 385.93352
• Monoisotopic Mass: 385.2033236
• SMILES: C1(c2nc(ncc2)NCC2CN(CC2)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CN1CCC(C1)CNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H28ClN5/c1-27-13-7-16(15-27)14-25-20-24-10-6-19(26-20)21(8-11-23-12-9-21)17-4-2-3-5-18(17)22/h2-6,10,16,23H,7-9,11-15H2,1H3,(H,24,25,26)
• InChIKey: JSOITIGURDKIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-2-amine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-[(1-methyl-3-pyrrolidinyl)methyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.719196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5711606
• LogD (pH = 7.4): -1.1493579
• Log P: 2.8145056
• Molar Refractivity: 123.3497 cm^3
• Polarizability: 42.907627 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -3.39
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5