3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridin-2-amine

• ChemBase ID: 721296
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1c(nccc1)N)C
• Canonical SMILES: CN(Cc1cccnc1N)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H21N5/c1-20(9-11-5-4-8-17-15(11)16)10-14-12-6-2-3-7-13(12)18-19-14/h4-5,8H,2-3,6-7,9-10H2,1H3,(H2,16,17)(H,18,19)
• InChIKey: PMSBXEZUTNGPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridin-2-amine
• Synonyms: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7584634
• LogD (pH = 7.4): 1.7430465
• Log P: 1.7889786
• Molar Refractivity: 82.7492 cm^3
• Polarizability: 30.496542 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.03
• LOG S: -1.91
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4