N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase ID: 496635
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: C(=O)(c1nc(nc(c1)CC(C)C)C)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)NC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H29FN4O/c1-15(2)11-19-12-21(25-16(3)24-19)22(28)26-18-8-6-10-27(14-18)13-17-7-4-5-9-20(17)23/h4-5,7,9,12,15,18H,6,8,10-11,13-14H2,1-3H3,(H,26,28)
• InChIKey: XFQWKCKKZHSQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-6-isobutyl-2-methyl-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.181383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3475578
• LogD (pH = 7.4): 3.7014756
• Log P: 3.842426
• Molar Refractivity: 109.3771 cm^3
• Polarizability: 41.525288 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.99
• LOG S: -4.95
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5