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

• ChemBase ID: 416315
• Molecular Formular: C22H28N8O
• Molecular Mass: 420.51072
• Monoisotopic Mass: 420.23860756
• SMILES: c1(n(nnn1)CCCC(=O)N(C(c1ncncc1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N8O/c1-17(20-9-11-23-16-24-20)28(2)22(31)8-5-12-30-21(25-26-27-30)15-29-13-10-18-6-3-4-7-19(18)14-29/h3-4,6-7,9,11,16-17H,5,8,10,12-15H2,1-2H3
• InChIKey: IWOVTZNAJOQHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-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-methyl-N-[1-(pyrimidin-4-yl)ethyl]butanamide
• Synonyms: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.22728315
• LogD (pH = 7.4): 1.0970118
• Log P: 1.2269022
• Molar Refractivity: 131.7297 cm^3
• Polarizability: 44.97794 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.7
• LOG S: -1.99
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 8