N-(cyclopropylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 366049
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCC1CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCC1CC1
• InChI: InChI=1S/C16H20N4O3/c1-21-13-6-11(7-14(22-2)15(13)23-3)12-9-18-20-16(19-12)17-8-10-4-5-10/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,19,20)
• InChIKey: DHHQWWPZTNINMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-(cyclopropylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-(cyclopropylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.801319
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5620548
• LogD (pH = 7.4): 1.5621672
• Log P: 1.5621688
• Molar Refractivity: 88.8212 cm^3
• Polarizability: 33.944317 Å^3
• Polar Surface Area: 78.39 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: 2.41
• LOG S: -3.62
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 4