5-(3-methylpiperazine-1-carbonyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 459749
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C15H17N5O/c1-11-10-20(7-6-17-11)15(21)13-8-18-14(19-9-13)12-2-4-16-5-3-12/h2-5,8-9,11,17H,6-7,10H2,1H3
• InChIKey: LIIBKRIROQBSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylpiperazine-1-carbonyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 5-(3-methylpiperazine-1-carbonyl)-2-(pyridin-4-yl)pyrimidine
• Synonyms: 5-[(3-methylpiperazin-1-yl)carbonyl]-2-pyridin-4-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.123331
• LogD (pH = 7.4): -0.3816507
• Log P: 0.24302211
• Molar Refractivity: 90.0225 cm^3
• Polarizability: 30.76073 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.81
• LOG S: -1.89
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 2