5-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 315668
• Molecular Formular: C19H23FN4
• Molecular Mass: 326.4111232
• Monoisotopic Mass: 326.19067498
• SMILES: c1(ncc(CN2CC=C(c3ccc(cc3)F)CC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(=CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN4/c1-14(2)23-19-21-11-15(12-22-19)13-24-9-7-17(8-10-24)16-3-5-18(20)6-4-16/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,21,22,23)
• InChIKey: FSLQQYOWRCXBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2681129
• LogD (pH = 7.4): 2.8879704
• Log P: 3.2190318
• Molar Refractivity: 98.2702 cm^3
• Polarizability: 36.119595 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -2.82
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5