4-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 843928
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: c1(nc(nc2c1CCC2)N)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1nc(N)nc2c1CCC2
• InChI: InChI=1S/C19H30N6O/c1-3-24-10-9-19(8-7-16(24)26)13-25(12-11-23(19)2)17-14-5-4-6-15(14)21-18(20)22-17/h3-13H2,1-2H3,(H2,20,21,22)
• InChIKey: MDCHBMLNEKINHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.686989
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.96698
• LogD (pH = 7.4): 0.08447487
• Log P: 1.2036633
• Molar Refractivity: 104.9777 cm^3
• Polarizability: 38.838974 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.56
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 2