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

• ChemBase ID: 382362
• Molecular Formular: C26H34N6O3
• Molecular Mass: 478.58656
• Monoisotopic Mass: 478.26923898
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(OC)ccc1)OC)CC2)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)CC(C)C
• InChI: InChI=1S/C26H34N6O3/c1-18(2)15-21(28-26(33)19-8-6-11-27-16-19)25-30-29-23-10-12-31(13-14-32(23)25)17-20-7-5-9-22(34-3)24(20)35-4/h5-9,11,16,18,21H,10,12-15,17H2,1-4H3,(H,28,33)
• InChIKey: XWQWIJNXDPETQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2,3-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(1-{7-[(2,3-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)pyridine-3-carboxamide
• Synonyms: N-{1-[7-(2,3-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.786887
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.15425986
• LogD (pH = 7.4): 1.7673976
• Log P: 2.0843396
• Molar Refractivity: 136.1901 cm^3
• Polarizability: 51.482353 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.95
• LOG S: -4.41
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6