2-cyclopropyl-N-[4-(methylamino)butyl]pyrimidine-5-carboxamide

• ChemBase ID: 380679
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1(ncc(C(=O)NCCCCNC)cn1)C1CC1
• Canonical SMILES: CNCCCCNC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C13H20N4O/c1-14-6-2-3-7-15-13(18)11-8-16-12(17-9-11)10-4-5-10/h8-10,14H,2-7H2,1H3,(H,15,18)
• InChIKey: YXIPAYLIMUZCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[4-(methylamino)butyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[4-(methylamino)butyl]pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-[4-(methylamino)butyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.171874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9264255
• LogD (pH = 7.4): -2.3054361
• Log P: 0.4246902
• Molar Refractivity: 70.9554 cm^3
• Polarizability: 26.832926 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.32
• LOG S: -2.05
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7