N-(cyclohex-1-en-1-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 863201
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(ncc(C(=O)NCC2=CCCCC2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCC1=CCCCC1
• InChI: InChI=1S/C18H20N4O/c23-17(19-11-14-7-3-1-4-8-14)15-12-20-18(21-13-15)22-16-9-5-2-6-10-16/h2,5-7,9-10,12-13H,1,3-4,8,11H2,(H,19,23)(H,20,21,22)
• InChIKey: ZMEDAYSJSLUWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-(1-cyclohexen-1-ylmethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.755155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0294156
• LogD (pH = 7.4): 3.0294192
• Log P: 3.029421
• Molar Refractivity: 91.6476 cm^3
• Polarizability: 34.02522 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -4.04
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5