7-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 831751
• Molecular Formular: C18H28N6
• Molecular Mass: 328.45512
• Monoisotopic Mass: 328.23754493
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC2(CNCC2)CCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCC2(C1)CNCC2)C(C)(C)C
• InChI: InChI=1S/C18H28N6/c1-17(2,3)16-21-14-13(10-20-23(14)4)15(22-16)24-9-5-6-18(12-24)7-8-19-11-18/h10,19H,5-9,11-12H2,1-4H3
• InChIKey: LKADWHIKCUOQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24817806
• LogD (pH = 7.4): -0.043277357
• Log P: 3.1176374
• Molar Refractivity: 108.4618 cm^3
• Polarizability: 37.178722 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -1.42
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2