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

• ChemBase ID: 454004
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(cc(cc1C)C)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C20H29N5O/c1-12(2)18(19-24-23-16-6-7-21-8-9-25(16)19)22-20(26)17-14(4)10-13(3)11-15(17)5/h10-12,18,21H,6-9H2,1-5H3,(H,22,26)
• InChIKey: PSLDADPNSFWPTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.819346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34554908
• LogD (pH = 7.4): 1.1397043
• Log P: 2.683483
• Molar Refractivity: 105.9589 cm^3
• Polarizability: 39.3526 Å^3
• Polar Surface Area: 71.84 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: 2.53
• LOG S: -3.95
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4