N-[1-(pyrazin-2-yl)propan-2-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 723325
• Molecular Formular: C22H28N8O
• Molecular Mass: 420.51072
• Monoisotopic Mass: 420.23860756
• SMILES: c1(n(nnn1)CCCC(=O)NC(Cc1nccnc1)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N8O/c1-17(13-20-14-23-9-10-24-20)25-22(31)7-4-11-30-21(26-27-28-30)16-29-12-8-18-5-2-3-6-19(18)15-29/h2-3,5-6,9-10,14,17H,4,7-8,11-13,15-16H2,1H3,(H,25,31)
• InChIKey: HUEJFZMWESXYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrazin-2-yl)propan-2-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(pyrazin-2-yl)propan-2-yl]butanamide
• Synonyms: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[1-methyl-2-(2-pyrazinyl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.905384
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.87795234
• LogD (pH = 7.4): 0.44632494
• Log P: 0.57621515
• Molar Refractivity: 130.4792 cm^3
• Polarizability: 44.976173 Å^3
• Polar Surface Area: 101.72 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: 0.71
• LOG S: -3.03
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 9