N-{2-[bis(propan-2-yl)amino]ethyl}-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 724678
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCCN(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(C)C)CCNC(=O)c1cnc([nH]c1=O)C1CC1)C
• InChI: InChI=1S/C16H26N4O2/c1-10(2)20(11(3)4)8-7-17-15(21)13-9-18-14(12-5-6-12)19-16(13)22/h9-12H,5-8H2,1-4H3,(H,17,21)(H,18,19,22)
• InChIKey: YOLOJCNZYNFKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[bis(propan-2-yl)amino]ethyl}-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[2-(diisopropylamino)ethyl]-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-[2-(diisopropylamino)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.861255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.54753
• LogD (pH = 7.4): -1.279996
• Log P: -0.06394176
• Molar Refractivity: 85.896 cm^3
• Polarizability: 33.179024 Å^3
• Polar Surface Area: 73.8 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: 0.6
• LOG S: -1.95
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7