5-(methoxymethyl)-N-({7-[(6-methylpyridin-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)furan-2-carboxamide

• ChemBase ID: 592976
• Molecular Formular: C21H26N6O3
• Molecular Mass: 410.46954
• Monoisotopic Mass: 410.20663872
• SMILES: n12c(nnc1CCN(Cc1nc(ccc1)C)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C21H26N6O3/c1-15-4-3-5-16(23-15)13-26-9-8-19-24-25-20(27(19)11-10-26)12-22-21(28)18-7-6-17(30-18)14-29-2/h3-7H,8-14H2,1-2H3,(H,22,28)
• InChIKey: HDCPSQCSSVQTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-({7-[(6-methylpyridin-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-({7-[(6-methylpyridin-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)furan-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-({7-[(6-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.719331
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.396577
• LogD (pH = 7.4): -0.732723
• Log P: -0.3543256
• Molar Refractivity: 113.001 cm^3
• Polarizability: 42.124584 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.76
• LOG S: -3.75
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6