N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 591198
• Molecular Formular: C17H22N6S
• Molecular Mass: 342.46178
• Monoisotopic Mass: 342.16266573
• SMILES: c1(c2sccc2ncn1)N1CCC(NCc2c(n(nc2)C)C)CC1
• Canonical SMILES: Cn1ncc(c1C)CNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C17H22N6S/c1-12-13(10-21-22(12)2)9-18-14-3-6-23(7-4-14)17-16-15(5-8-24-16)19-11-20-17/h5,8,10-11,14,18H,3-4,6-7,9H2,1-2H3
• InChIKey: SABMNPSTFPAUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1173327
• LogD (pH = 7.4): 0.19079918
• Log P: 2.0097647
• Molar Refractivity: 109.2546 cm^3
• Polarizability: 37.619347 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -2.71
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4