N-[1-(5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase ID: 788044
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(C(=O)N2CCC(Nc3ncccn3)CC2)oc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C19H20N4O2/c1-13-3-4-16-14(11-13)12-17(25-16)18(24)23-9-5-15(6-10-23)22-19-20-7-2-8-21-19/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H,20,21,22)
• InChIKey: JSKBCGKPDJPLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• Synonyms: N-{1-[(5-methyl-1-benzofuran-2-yl)carbonyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8984773
• LogD (pH = 7.4): 1.9016794
• Log P: 1.9017204
• Molar Refractivity: 97.0147 cm^3
• Polarizability: 36.731693 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.39
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3