N-(pyrimidin-4-ylmethyl)-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 844429
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1ncncc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCc1ccncn1
• InChI: InChI=1S/C18H20N8O/c27-18(20-9-16-5-7-19-13-21-16)12-26-17(22-23-24-26)11-25-8-6-14-3-1-2-4-15(14)10-25/h1-5,7,13H,6,8-12H2,(H,20,27)
• InChIKey: LREQXQIYKJTWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyrimidin-4-ylmethyl)-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide
• Synonyms: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.883981
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.4535922
• LogD (pH = 7.4): -0.09828454
• Log P: -0.09121204
• Molar Refractivity: 112.8847 cm^3
• Polarizability: 37.629005 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.34
• LOG S: -2.88
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 6