N-[2-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-N-propyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 746457
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(C(=O)N(CCC2=CCCCC2)CCC)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)Cn1ncnc1)CCC1=CCCCC1
• InChI: InChI=1S/C19H26N6O2/c1-2-9-24(10-8-15-6-4-3-5-7-15)19(27)16-11-21-17(23-18(16)26)12-25-14-20-13-22-25/h6,11,13-14H,2-5,7-10,12H2,1H3,(H,21,23,26)
• InChIKey: XUDLFIDZUSNVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-N-propyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-N-propyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-(2-cyclohex-1-en-1-ylethyl)-4-hydroxy-N-propyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.771972
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9041023
• LogD (pH = 7.4): 2.904136
• Log P: 2.9043179
• Molar Refractivity: 116.6349 cm^3
• Polarizability: 38.585506 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -3.35
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 8