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

• ChemBase ID: 702400
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1nc(nc(n1)N)N(C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C17H20N6O3/c1-9-11-6-5-10(25-4)7-12(11)26-14(9)15(24)19-8-13-20-16(18)22-17(21-13)23(2)3/h5-7H,8H2,1-4H3,(H,19,24)(H2,18,20,21,22)
• InChIKey: USTSAXGIJZIJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.26
• Polar Surface Area: 119.4 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 0.18

JChem

• Molar Refractivity: 99.864 cm^3
• Polarizability: 36.573593 Å^3
• Polar Surface Area: 119.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.752781
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.098908
• LogD (pH = 7.4): 2.1361804
• Log P: 2.1366773