3-[5-(propan-2-yl)pyrimidin-4-yl]-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 676067
• Molecular Formular: C16H26N4
• Molecular Mass: 274.40444
• Monoisotopic Mass: 274.21574685
• SMILES: c1(c(C(C)C)cncn1)N1CCC2(CC1)CCNCC2
• Canonical SMILES: CC(c1cncnc1N1CCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C16H26N4/c1-13(2)14-11-18-12-19-15(14)20-9-5-16(6-10-20)3-7-17-8-4-16/h11-13,17H,3-10H2,1-2H3
• InChIKey: PQVJMVGKABGEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(propan-2-yl)pyrimidin-4-yl]-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(5-isopropylpyrimidin-4-yl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-(5-isopropylpyrimidin-4-yl)-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0661376
• LogD (pH = 7.4): -0.46493676
• Log P: 2.294734
• Molar Refractivity: 84.0511 cm^3
• Polarizability: 31.767405 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -2.06
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2