N-methyl-N-(1-methylpyrrolidin-3-yl)-4-propylpyrimidine-5-carboxamide

• ChemBase ID: 861607
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: C(=O)(c1c(ncnc1)CCC)N(C1CN(CC1)C)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(C1CCN(C1)C)C
• InChI: InChI=1S/C14H22N4O/c1-4-5-13-12(8-15-10-16-13)14(19)18(3)11-6-7-17(2)9-11/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: TXWUEFKGLDLWNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-methylpyrrolidin-3-yl)-4-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-methyl-N-(1-methylpyrrolidin-3-yl)-4-propylpyrimidine-5-carboxamide
• Synonyms: N-methyl-N-(1-methylpyrrolidin-3-yl)-4-propylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8503993
• LogD (pH = 7.4): -0.089403935
• Log P: 0.59104896
• Molar Refractivity: 75.9992 cm^3
• Polarizability: 28.671135 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.15
• LOG S: -2.55
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4