5-methyl-N-(prop-2-en-1-yl)-6-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 644758
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C21H28N4OS/c1-6-7-22-17-15-13(2)16(27-18(15)24-12-23-17)19(26)25-11-21(5)9-14(25)8-20(3,4)10-21/h6,12,14H,1,7-11H2,2-5H3,(H,22,23,24)
• InChIKey: AVZIPIJAGGFRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(prop-2-en-1-yl)-6-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5-methyl-N-(prop-2-en-1-yl)-6-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-allyl-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.972824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2453375
• LogD (pH = 7.4): 4.246752
• Log P: 4.24677
• Molar Refractivity: 111.9571 cm^3
• Polarizability: 42.043465 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.8
• LOG S: -5.49
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4