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

• ChemBase ID: 370317
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(c(c2c(s1)ncnc2NC1CCOC1)C)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1sc2c(c1C)c(ncn2)NC1COCC1)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-9(2)20(4)16(21)13-10(3)12-14(17-8-18-15(12)23-13)19-11-5-6-22-7-11/h8-9,11H,5-7H2,1-4H3,(H,17,18,19)
• InChIKey: VRUIWZZIIULIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-4-[(oxolan-3-yl)amino]-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-isopropyl-N,5-dimethyl-4-(oxolan-3-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-isopropyl-N,5-dimethyl-4-(tetrahydro-3-furanylamino)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.804014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.977533
• LogD (pH = 7.4): 1.978903
• Log P: 1.9789206
• Molar Refractivity: 92.9969 cm^3
• Polarizability: 34.53143 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.5
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3