N-[(3-chlorophenyl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase ID: 713870
• Molecular Formular: C18H23ClN4
• Molecular Mass: 330.85502
• Monoisotopic Mass: 330.16112444
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CN(c1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C18H23ClN4/c1-13-21-17(15-6-8-20-9-7-15)11-18(22-13)23(2)12-14-4-3-5-16(19)10-14/h3-5,10-11,15,20H,6-9,12H2,1-2H3
• InChIKey: IYZHWHFYMWZZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• Synonyms: N-(3-chlorobenzyl)-N,2-dimethyl-6-piperidin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4510772
• LogD (pH = 7.4): 1.3929158
• Log P: 3.8904886
• Molar Refractivity: 96.5293 cm^3
• Polarizability: 36.49985 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.52
• LOG S: -3.61
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4