4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 354533
• Molecular Formular: C21H22ClN5
• Molecular Mass: 379.88588
• Monoisotopic Mass: 379.15637341
• SMILES: C1(c2nc(ncc2)NCc2cnccc2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCc1cccnc1
• InChI: InChI=1S/C21H22ClN5/c22-18-6-2-1-5-17(18)21(8-12-23-13-9-21)19-7-11-25-20(27-19)26-15-16-4-3-10-24-14-16/h1-7,10-11,14,23H,8-9,12-13,15H2,(H,25,26,27)
• InChIKey: ATVKPSYHENTXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(3-pyridinylmethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.049666025
• LogD (pH = 7.4): 0.82654864
• Log P: 3.2369113
• Molar Refractivity: 120.2361 cm^3
• Polarizability: 41.59353 Å^3
• Polar Surface Area: 62.73 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: 2.64
• LOG S: -1.92
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5