N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-4-propylpyrimidine-5-carboxamide

• ChemBase ID: 437229
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C(=O)(c1c(ncnc1)CCC)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-7-21-20(16-23-17-24-21)22(27)26(19-11-13-25(2)14-12-19)15-10-18-8-5-4-6-9-18/h4-6,8-9,16-17,19H,3,7,10-15H2,1-2H3
• InChIKey: KBMSEWZMZNIEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-4-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-4-propylpyrimidine-5-carboxamide
• Synonyms: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-4-propyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11906669
• LogD (pH = 7.4): 1.6469665
• Log P: 2.664143
• Molar Refractivity: 110.2322 cm^3
• Polarizability: 41.95156 Å^3
• Polar Surface Area: 49.33 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: 2.73
• LOG S: -4.2
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7