5-(2,6-dimethoxyphenyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase ID: 853386
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCCN1CCC(C1)c1ccccc1)OC
• InChI: InChI=1S/C23H27N5O2/c1-29-20-9-6-10-21(30-2)22(20)19-15-25-27-23(26-19)24-12-14-28-13-11-18(16-28)17-7-4-3-5-8-17/h3-10,15,18H,11-14,16H2,1-2H3,(H,24,26,27)
• InChIKey: IQKFPLNNZZBAOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2,6-dimethoxyphenyl)-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.421022
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.28311116
• LogD (pH = 7.4): 1.3554655
• Log P: 2.8624816
• Molar Refractivity: 120.5427 cm^3
• Polarizability: 46.168526 Å^3
• Polar Surface Area: 72.4 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: 3.38
• LOG S: -4.44
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 6