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

• ChemBase ID: 454089
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: c1(nc(nc(n1)CNC(=O)C1Cc2c(OC1)ccc(c2)OC)N)N(C)C
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C17H22N6O3/c1-23(2)17-21-14(20-16(18)22-17)8-19-15(24)11-6-10-7-12(25-3)4-5-13(10)26-9-11/h4-5,7,11H,6,8-9H2,1-3H3,(H,19,24)(H2,18,20,21,22)
• InChIKey: SHFAJMVPFONKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.597651
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.5432678
• LogD (pH = 7.4): 1.5805625
• Log P: 1.5810621
• Molar Refractivity: 99.3077 cm^3
• Polarizability: 36.143658 Å^3
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.94
• LOG S: -2.32
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 5