(1s,5s)-3,7-dimethyl-10-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,7,10-triazatricyclo[3.3.3.01,5]undecane

• ChemBase ID: 817563
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@]23[C@@](C1)(CN(C3)C)CN(C2)C)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)C)CN(C3)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H28N6/c1-13-6-16(25-17(20-13)14(2)15(3)21-25)24-11-18-7-22(4)8-19(18,12-24)10-23(5)9-18/h6H,7-12H2,1-5H3/t18-,19+
• InChIKey: CGMMWZQVTYJPQA-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-3,7-dimethyl-10-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• IUPAC Traditional name: (1s,5s)-3,7-dimethyl-10-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• Synonyms: (1s,5s)-3,7-dimethyl-10-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3,7,10-triazatricyclo[3.3.3.0~1,5~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.6614647
• LogD (pH = 7.4): -1.0303992
• Log P: 0.8497766
• Molar Refractivity: 110.9899 cm^3
• Polarizability: 38.089005 Å^3
• Polar Surface Area: 39.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -1.97
• Polar Surface Area: 39.91 Å^2
• Rotatable Bonds: 1