N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 535538
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1nc(nc(n1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2oc3c(c2C)ccc(c3)C)nc(n1)N(C)C
• InChI: InChI=1S/C17H20N6O2/c1-9-5-6-11-10(2)14(25-12(11)7-9)15(24)19-8-13-20-16(18)22-17(21-13)23(3)4/h5-7H,8H2,1-4H3,(H,19,24)(H2,18,20,21,22)
• InChIKey: OKYTYXCQWKUJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.730409
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7947881
• LogD (pH = 7.4): 2.8320713
• Log P: 2.8325682
• Molar Refractivity: 98.442 cm^3
• Polarizability: 35.79913 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.37
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 4