5-(3,4-dimethoxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase ID: 671821
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: n1c(nc(c2c1CCCC2)C)CCNc1nc(c2cc(c(cc2)OC)OC)cnn1
• Canonical SMILES: COc1ccc(cc1OC)c1cnnc(n1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H26N6O2/c1-14-16-6-4-5-7-17(16)26-21(25-14)10-11-23-22-27-18(13-24-28-22)15-8-9-19(29-2)20(12-15)30-3/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,23,27,28)
• InChIKey: YOQLJCVRHCWOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(3,4-dimethoxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.53
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: 3.44

JChem

• Molar Refractivity: 117.5529 cm^3
• Polarizability: 44.43923 Å^3
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.672735
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.651648
• LogD (pH = 7.4): 2.6560311
• Log P: 2.6560876