2-(2-hydroxyethyl)-8-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 682209
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)NC(C)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cnc(nc2)NC(C)C)CCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-15(2)22-18-20-10-16(11-21-18)12-23-7-3-5-19(13-23)6-4-17(26)24(14-19)8-9-25/h10-11,15,25H,3-9,12-14H2,1-2H3,(H,20,21,22)
• InChIKey: VROFLSNDMCCZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-{[2-(isopropylamino)-5-pyrimidinyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.236408
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1107118
• LogD (pH = 7.4): -0.35947385
• Log P: 0.26642814
• Molar Refractivity: 103.8726 cm^3
• Polarizability: 39.205273 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.33
• LOG S: -3.43
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 6