2-{4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 749710
• Molecular Formular: C20H23N7S
• Molecular Mass: 393.50852
• Monoisotopic Mass: 393.17356477
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: NCCc1nc(N2CCN(CC2)c2ncccc2C#N)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C20H23N7S/c1-13-14(2)28-20-17(13)19(24-16(25-20)5-6-21)27-10-8-26(9-11-27)18-15(12-22)4-3-7-23-18/h3-4,7H,5-6,8-11,21H2,1-2H3
• InChIKey: FPRIIHXACXXFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9871072
• LogD (pH = 7.4): 2.1411006
• Log P: 4.121028
• Molar Refractivity: 113.9649 cm^3
• Polarizability: 42.148586 Å^3
• Polar Surface Area: 94.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.09
• Polar Surface Area: 94.96 Å^2
• Rotatable Bonds: 4