3-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 677519
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(ncc(CN2CCC3(CC2)CCC(=O)NCC3)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C18H29N5O/c1-2-8-20-17-21-12-15(13-22-17)14-23-10-6-18(7-11-23)4-3-16(24)19-9-5-18/h12-13H,2-11,14H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: NADLUDRVILZEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.384712
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8964558
• LogD (pH = 7.4): -0.1435913
• Log P: 0.97155523
• Molar Refractivity: 97.6978 cm^3
• Polarizability: 36.734802 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.18
• LOG S: -3.08
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5