2-(methylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 567061
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: C(=O)(c1cnc(nc1)NC)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C18H22N4O/c1-12(14-8-7-13-5-3-4-6-15(13)9-14)22-17(23)16-10-20-18(19-2)21-11-16/h7-12H,3-6H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: UNPGBAPYXQHSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(methylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8279295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8688223
• LogD (pH = 7.4): 2.868917
• Log P: 2.8689184
• Molar Refractivity: 93.3508 cm^3
• Polarizability: 34.109676 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.01
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4