2-{5,6-dimethyl-4-[4-(pyrrolidin-1-yl)piperidin-1-yl]thieno[2,3-d]pyrimidin-2-yl}ethan-1-amine

• ChemBase ID: 679409
• Molecular Formular: C19H29N5S
• Molecular Mass: 359.53206
• Monoisotopic Mass: 359.21436695
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N1CCC(N2CCCC2)CC1
• Canonical SMILES: NCCc1nc(N2CCC(CC2)N2CCCC2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C19H29N5S/c1-13-14(2)25-19-17(13)18(21-16(22-19)5-8-20)24-11-6-15(7-12-24)23-9-3-4-10-23/h15H,3-12,20H2,1-2H3
• InChIKey: RDVUTTGFNQIGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,6-dimethyl-4-[4-(pyrrolidin-1-yl)piperidin-1-yl]thieno[2,3-d]pyrimidin-2-yl}ethan-1-amine
• IUPAC Traditional name: 2-{5,6-dimethyl-4-[4-(pyrrolidin-1-yl)piperidin-1-yl]thieno[2,3-d]pyrimidin-2-yl}ethanamine
• Synonyms: 2-[5,6-dimethyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)thieno[2,3-d]pyrimidin-2-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2458699
• LogD (pH = 7.4): -1.0011597
• Log P: 3.4604373
• Molar Refractivity: 106.5302 cm^3
• Polarizability: 40.481785 Å^3
• Polar Surface Area: 58.28 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: 2.65
• LOG S: -3.07
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4