N-{1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl}-N-ethylacetamide

• ChemBase ID: 571666
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: c1(c2c(sc(c2C)C)nc(n1)CCN)N1CC(N(C(=O)C)CC)CC1
• Canonical SMILES: NCCc1nc(N2CCC(C2)N(C(=O)C)CC)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H27N5OS/c1-5-23(13(4)24)14-7-9-22(10-14)17-16-11(2)12(3)25-18(16)21-15(20-17)6-8-19/h14H,5-10,19H2,1-4H3
• InChIKey: ABHHTBYJQFAQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl}-N-ethylacetamide
• IUPAC Traditional name: N-{1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl}-N-ethylacetamide
• Synonyms: N-{1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl}-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45789236
• LogD (pH = 7.4): 0.6952092
• Log P: 2.6751695
• Molar Refractivity: 103.1436 cm^3
• Polarizability: 39.056526 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.6
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5