(1R,5S,8R)-3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase ID: 607340
• Molecular Formular: C17H29N5S
• Molecular Mass: 335.51066
• Monoisotopic Mass: 335.21436695
• SMILES: n1c(N2C[C@H]3[C@H]([C@@H](C2)CC3)N(C)C)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C17H29N5S/c1-4-5-8-23-17-19-14(18)9-15(20-17)22-10-12-6-7-13(11-22)16(12)21(2)3/h9,12-13,16H,4-8,10-11H2,1-3H3,(H2,18,19,20)/t12-,13+,16+
• InChIKey: IXMABOIJFHWEHN-VIKVFOODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC Traditional name: (1R,5S,8R)-3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• Synonyms: (8-syn)-3-[6-amino-2-(butylthio)pyrimidin-4-yl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6088357
• LogD (pH = 7.4): 0.5322656
• Log P: 3.5666199
• Molar Refractivity: 101.5877 cm^3
• Polarizability: 37.895622 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -3.88
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6