N-cyclopropyl-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazine-2-carboxamide

• ChemBase ID: 554281
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: N1(C(=O)c2c(nc(nc2)C)c2ccccc2)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(nc1c1ccccc1)C)NC1CC1
• InChI: InChI=1S/C20H23N5O2/c1-13-22-11-16(18(23-13)14-5-3-2-4-6-14)20(27)25-10-9-21-12-17(25)19(26)24-15-7-8-15/h2-6,11,15,17,21H,7-10,12H2,1H3,(H,24,26)
• InChIKey: LIUYXWJGGLFIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969642
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7289431
• LogD (pH = 7.4): 0.67898715
• Log P: 0.8453718
• Molar Refractivity: 101.4981 cm^3
• Polarizability: 40.10082 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.95
• LOG S: -2.36
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4