N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 657562
• Molecular Formular: C19H22N4O2S2
• Molecular Mass: 402.53358
• Monoisotopic Mass: 402.11841796
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S2/c1-12-15-17(20-9-13-5-3-7-25-13)21-11-22-18(15)27-16(12)19(24)23(2)10-14-6-4-8-26-14/h4,6,8,11,13H,3,5,7,9-10H2,1-2H3,(H,20,21,22)
• InChIKey: WKMFJUKXTWLDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N,5-dimethyl-4-[(tetrahydro-2-furanylmethyl)amino]-N-(2-thienylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.519005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3587852
• LogD (pH = 7.4): 3.3602362
• Log P: 3.3602548
• Molar Refractivity: 109.9766 cm^3
• Polarizability: 40.946312 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -4.93
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6