(1s,5s)-3,7-dimethyl-10-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,7,10-triazatricyclo[3.3.3.01,5]undecane

• ChemBase ID: 433004
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: n12c(N3C[C@]45[C@@](C3)(CN(C5)C)CN(C4)C)cc(nc1cc(n2)C)C(C)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)C)CN(C3)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C20H30N6/c1-14(2)16-7-18(26-17(21-16)6-15(3)22-26)25-12-19-8-23(4)9-20(19,13-25)11-24(5)10-19/h6-7,14H,8-13H2,1-5H3/t19-,20+
• InChIKey: VEIRZPMXLLJTJC-BGYRXZFFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.926696
• LogD (pH = 7.4): -0.29619285
• Log P: 1.5798774
• Molar Refractivity: 115.1501 cm^3
• Polarizability: 40.01123 Å^3
• Polar Surface Area: 39.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -2.43
• Polar Surface Area: 39.91 Å^2
• Rotatable Bonds: 2