[(4-fluorophenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 650436
• Molecular Formular: C21H23FN4
• Molecular Mass: 350.4325232
• Monoisotopic Mass: 350.19067498
• SMILES: n1c(nccc1CN(Cc1ccc(F)cc1)Cc1ccncc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1ccnc(n1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C21H23FN4/c1-16(2)21-24-12-9-20(25-21)15-26(14-18-7-10-23-11-8-18)13-17-3-5-19(22)6-4-17/h3-12,16H,13-15H2,1-2H3
• InChIKey: LZUJYYKAYUNGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(4-fluorophenyl)methyl][(2-isopropylpyrimidin-4-yl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: (4-fluorobenzyl)[(2-isopropylpyrimidin-4-yl)methyl](pyridin-4-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.468812
• LogD (pH = 7.4): 4.173267
• Log P: 4.196331
• Molar Refractivity: 101.8533 cm^3
• Polarizability: 38.967854 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -2.04
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 7