5-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-N-ethylpyrimidin-2-amine

• ChemBase ID: 845358
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C18H30N6O/c1-4-19-17-20-12-15(13-21-17)16(25)24-9-5-8-23(3)18(14-24)6-10-22(2)11-7-18/h12-13H,4-11,14H2,1-3H3,(H,19,20,21)
• InChIKey: CXXXPZLXCNDLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-N-ethylpyrimidin-2-amine
• Synonyms: 5-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]-N-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320697
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.7429695
• LogD (pH = 7.4): -2.096631
• Log P: -0.28624585
• Molar Refractivity: 102.7387 cm^3
• Polarizability: 38.05369 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -3.22
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3