4-[(furan-2-ylmethyl)amino]-N-(2-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 479624
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCC(O)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)O
• InChI: InChI=1S/C16H18N4O3S/c1-9(21)6-18-15(22)13-10(2)12-14(19-8-20-16(12)24-13)17-7-11-4-3-5-23-11/h3-5,8-9,21H,6-7H2,1-2H3,(H,18,22)(H,17,19,20)
• InChIKey: ZBRSAUMINKFHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(furan-2-ylmethyl)amino]-N-(2-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-[(furan-2-ylmethyl)amino]-N-(2-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-[(2-furylmethyl)amino]-N-(2-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5036745
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5904497
• LogD (pH = 7.4): 1.5918105
• Log P: 1.5918279
• Molar Refractivity: 93.0373 cm^3
• Polarizability: 34.31671 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.64
• LOG S: -4.16
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 6