[(2-ethylpyrimidin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 769906
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCc1nccc(n1)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C16H23N5/c1-3-16-17-9-8-12(18-16)10-21(2)11-15-13-6-4-5-7-14(13)19-20-15/h8-9H,3-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: VFDLDCPJDRWOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethylpyrimidin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: [(2-ethylpyrimidin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: 1-(2-ethylpyrimidin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3013563
• LogD (pH = 7.4): 2.5811818
• Log P: 2.5862212
• Molar Refractivity: 85.2856 cm^3
• Polarizability: 32.07181 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -1.9
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5