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

• ChemBase ID: 671737
• Molecular Formular: C19H26ClN5
• Molecular Mass: 359.89624
• Monoisotopic Mass: 359.18767354
• SMILES: C1(c2nc(ncc2)NCCN(C)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CN(CCNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H26ClN5/c1-25(2)14-13-23-18-22-10-7-17(24-18)19(8-11-21-12-9-19)15-5-3-4-6-16(15)20/h3-7,10,21H,8-9,11-14H2,1-2H3,(H,22,23,24)
• InChIKey: HNWIDLTUXBEGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.291765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4529274
• LogD (pH = 7.4): -0.9317069
• Log P: 2.7487552
• Molar Refractivity: 115.7995 cm^3
• Polarizability: 39.952698 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -2.96
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6