4-{[2-(dimethylamino)ethyl]amino}-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 640088
• Molecular Formular: C16H25N5O2S
• Molecular Mass: 351.467
• Monoisotopic Mass: 351.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2)O
• InChI: InChI=1S/C16H25N5O2S/c1-5-11(22)8-18-15(23)13-10(2)12-14(17-6-7-21(3)4)19-9-20-16(12)24-13/h9,11,22H,5-8H2,1-4H3,(H,18,23)(H,17,19,20)
• InChIKey: XSFNCHCMCMBVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(dimethylamino)ethyl]amino}-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[2-(dimethylamino)ethyl]amino}-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[2-(dimethylamino)ethyl]amino}-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4157095
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6859123
• LogD (pH = 7.4): 0.017342275
• Log P: 1.3482751
• Molar Refractivity: 98.5769 cm^3
• Polarizability: 36.709187 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.76
• LOG S: -3.04
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 6