3-methyl-3-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 383646
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: n1(nnnc1)c1ccc(NC(=O)N(CC2N(Cc3c(C2)cccc3)C)C)cc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)Nc1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C20H23N7O/c1-25-12-16-6-4-3-5-15(16)11-19(25)13-26(2)20(28)22-17-7-9-18(10-8-17)27-14-21-23-24-27/h3-10,14,19H,11-13H2,1-2H3,(H,22,28)
• InChIKey: BEGZWQJZMYJXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-methyl-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• Synonyms: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10259504
• LogD (pH = 7.4): 1.6351073
• Log P: 2.2049603
• Molar Refractivity: 111.9375 cm^3
• Polarizability: 41.265266 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -3.45
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4