5-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)-N-propylpyrimidin-2-amine

• ChemBase ID: 775381
• Molecular Formular: C18H32N6
• Molecular Mass: 332.48688
• Monoisotopic Mass: 332.26884505
• SMILES: C12(N(CCN(C1)Cc1cnc(nc1)NCCC)C)CCN(CC2)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C18H32N6/c1-4-7-19-17-20-12-16(13-21-17)14-24-11-10-23(3)18(15-24)5-8-22(2)9-6-18/h12-13H,4-11,14-15H2,1-3H3,(H,19,20,21)
• InChIKey: XQVNTBYLWSECMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)-N-propylpyrimidin-2-amine
• Synonyms: 5-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)methyl]-N-propylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871958
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.811831
• LogD (pH = 7.4): -2.0684617
• Log P: 0.81972116
• Molar Refractivity: 102.0682 cm^3
• Polarizability: 38.58468 Å^3
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -1.42
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 5