4-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-6-methylpyrimidin-2-amine

• ChemBase ID: 629927
• Molecular Formular: C23H31N5
• Molecular Mass: 377.52574
• Monoisotopic Mass: 377.25794602
• SMILES: n1c(N2CCC3(CN(C4CC4)CC(C3)c3ccccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C23H31N5/c1-17-13-21(26-22(24)25-17)27-11-9-23(10-12-27)14-19(18-5-3-2-4-6-18)15-28(16-23)20-7-8-20/h2-6,13,19-20H,7-12,14-16H2,1H3,(H2,24,25,26)
• InChIKey: GXQGFZHNNNBSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-6-methylpyrimidin-2-amine
• Synonyms: 4-(2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7029413
• LogD (pH = 7.4): 0.6607349
• Log P: 3.534252
• Molar Refractivity: 116.0167 cm^3
• Polarizability: 43.543518 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.88
• LOG S: -4.26
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3