4-(1-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}ethyl)hepta-1,6-dien-4-ol

• ChemBase ID: 693719
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: c12c(sc(c2C)C)nc(nc1NC(C(O)(CC=C)CC=C)C)CCN
• Canonical SMILES: NCCc1nc(NC(C(CC=C)(CC=C)O)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C19H28N4OS/c1-6-9-19(24,10-7-2)14(5)21-17-16-12(3)13(4)25-18(16)23-15(22-17)8-11-20/h6-7,14,24H,1-2,8-11,20H2,3-5H3,(H,21,22,23)
• InChIKey: KLEULIHEMPDVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}ethyl)hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-(1-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}ethyl)hepta-1,6-dien-4-ol
• Synonyms: 4-(1-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}ethyl)hepta-1,6-dien-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065621
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8667178
• LogD (pH = 7.4): 2.0195029
• Log P: 4.00012
• Molar Refractivity: 107.4096 cm^3
• Polarizability: 40.54952 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.36
• LOG S: -3.69
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 9