(9-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}-3,9-diazaspiro[5.5]undecan-1-yl)methanol

• ChemBase ID: 618304
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: C(=O)(N1CCC2(C(CNCC2)CO)CC1)c1cnc(nc1)NC(C)C
• Canonical SMILES: OCC1CNCCC21CCN(CC2)C(=O)c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)22-17-20-9-14(10-21-17)16(25)23-7-4-18(5-8-23)3-6-19-11-15(18)12-24/h9-10,13,15,19,24H,3-8,11-12H2,1-2H3,(H,20,21,22)
• InChIKey: ZGSIGNNOPWZJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}-3,9-diazaspiro[5.5]undecan-1-yl)methanol
• IUPAC Traditional name: {9-[2-(isopropylamino)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: (9-{[2-(isopropylamino)pyrimidin-5-yl]carbonyl}-3,9-diazaspiro[5.5]undec-1-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.76095
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.6773548
• LogD (pH = 7.4): -2.9505043
• Log P: -0.45998594
• Molar Refractivity: 99.5987 cm^3
• Polarizability: 37.16093 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.27
• LOG S: -1.96
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 4