4-[4-(2-chlorophenyl)piperidin-4-yl]-N-cyclopropylpyrimidin-2-amine

• ChemBase ID: 404334
• Molecular Formular: C18H21ClN4
• Molecular Mass: 328.83914
• Monoisotopic Mass: 328.14547437
• SMILES: C1(c2nc(NC3CC3)ncc2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NC1CC1
• InChI: InChI=1S/C18H21ClN4/c19-15-4-2-1-3-14(15)18(8-11-20-12-9-18)16-7-10-21-17(23-16)22-13-5-6-13/h1-4,7,10,13,20H,5-6,8-9,11-12H2,(H,21,22,23)
• InChIKey: JNWPDMWKSCZLNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-cyclopropylpyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-cyclopropylpyrimidin-2-amine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-cyclopropyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.018467426
• LogD (pH = 7.4): 0.7862745
• Log P: 3.1956751
• Molar Refractivity: 104.9916 cm^3
• Polarizability: 35.854855 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -2.92
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4