5-(2,6-dimethoxyphenyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2,4-triazin-3-amine

• ChemBase ID: 367961
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCC1(CCCC1)N1CCCCC1)OC
• InChI: InChI=1S/C22H31N5O2/c1-28-18-9-8-10-19(29-2)20(18)17-15-24-26-21(25-17)23-16-22(11-4-5-12-22)27-13-6-3-7-14-27/h8-10,15H,3-7,11-14,16H2,1-2H3,(H,23,25,26)
• InChIKey: YGDXONBMWJBIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2,4-triazin-3-amine
• Synonyms: 5-(2,6-dimethoxyphenyl)-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.199219
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.2972225
• LogD (pH = 7.4): 0.99138546
• Log P: 3.086744
• Molar Refractivity: 116.8799 cm^3
• Polarizability: 45.122746 Å^3
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.75
• LOG S: -4.38
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 5