2-methyl-N-[3-(pyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 847438
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1(C(=O)NCCCN2CCCC2)cnc(nc1)C
• Canonical SMILES: O=C(c1cnc(nc1)C)NCCCN1CCCC1
• InChI: InChI=1S/C13H20N4O/c1-11-15-9-12(10-16-11)13(18)14-5-4-8-17-6-2-3-7-17/h9-10H,2-8H2,1H3,(H,14,18)
• InChIKey: VLCSZAKWCLZCFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(pyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[3-(pyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.221616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3794396
• LogD (pH = 7.4): -1.8433203
• Log P: 0.016978636
• Molar Refractivity: 71.7473 cm^3
• Polarizability: 26.83389 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -2.49
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5