2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide

• ChemBase ID: 510608
• Molecular Formular: C21H32N8O
• Molecular Mass: 412.53178
• Monoisotopic Mass: 412.26990768
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H32N8O/c1-16-17-8-4-5-9-18(17)24-19(23-16)10-11-22-21(30)15-29-20(25-26-27-29)14-28-12-6-2-3-7-13-28/h2-15H2,1H3,(H,22,30)
• InChIKey: PSJYJJWEAFGYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022404
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.34080878
• LogD (pH = 7.4): 1.4780393
• Log P: 1.5550905
• Molar Refractivity: 128.0877 cm^3
• Polarizability: 43.728703 Å^3
• Polar Surface Area: 101.72 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: 1.82
• LOG S: -3.68
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 7