N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 435592
• Molecular Formular: C16H22N6OS
• Molecular Mass: 346.45048
• Monoisotopic Mass: 346.15758035
• SMILES: c1(nc(nc(n1)CNC(=O)c1sc2c(c1)CC(CC2)C)N)N(C)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C16H22N6OS/c1-9-4-5-11-10(6-9)7-12(24-11)14(23)18-8-13-19-15(17)21-16(20-13)22(2)3/h7,9H,4-6,8H2,1-3H3,(H,18,23)(H2,17,19,20,21)
• InChIKey: OKBCWMAAZOWBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.327125
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4065926
• LogD (pH = 7.4): 3.4438472
• Log P: 3.4443438
• Molar Refractivity: 98.4998 cm^3
• Polarizability: 34.9216 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.62
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4