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

• ChemBase ID: 594870
• Molecular Formular: C21H29N5O4
• Molecular Mass: 415.48606
• Monoisotopic Mass: 415.22195443
• SMILES: n12c(nnc1CCN(C(=O)c1c(OC)cccc1OC)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1c(OC)cccc1OC)C
• InChI: InChI=1S/C21H29N5O4/c1-5-14(2)20(27)22-13-18-24-23-17-9-10-25(11-12-26(17)18)21(28)19-15(29-3)7-6-8-16(19)30-4/h6-8,14H,5,9-13H2,1-4H3,(H,22,27)
• InChIKey: UKWADDRNEGJICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2,6-dimethoxybenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide
• IUPAC Traditional name: N-{[7-(2,6-dimethoxybenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide
• Synonyms: N-{[7-(2,6-dimethoxybenzoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7551775
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6695937
• LogD (pH = 7.4): 0.66964734
• Log P: 0.6696497
• Molar Refractivity: 113.6405 cm^3
• Polarizability: 42.677216 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.22
• LOG S: -3.9
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4