(1R,5R)-6-(cyclopropylmethyl)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 583933
• Molecular Formular: C19H26N4S
• Molecular Mass: 342.50154
• Monoisotopic Mass: 342.18781785
• SMILES: c12c(sc(c2C)C)ncnc1N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H26N4S/c1-12-13(2)24-19-17(12)18(20-11-21-19)23-9-15-5-6-16(10-23)22(8-15)7-14-3-4-14/h11,14-16H,3-10H2,1-2H3/t15-,16-/m1/s1
• InChIKey: OITWZYAMCSQAJL-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclopropylmethyl)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclopropylmethyl)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: 4-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.95407563
• LogD (pH = 7.4): 2.2122004
• Log P: 4.352789
• Molar Refractivity: 100.6681 cm^3
• Polarizability: 38.304695 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.84
• LOG S: -3.97
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3