N-(2-hydroxyethyl)-4-[(1-methoxybutan-2-yl)amino]-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 749904
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)N(C(C)C)CCO
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)N(C(C)C)CCO)CC
• InChI: InChI=1S/C18H28N4O3S/c1-6-13(9-25-5)21-16-14-12(4)15(26-17(14)20-10-19-16)18(24)22(7-8-23)11(2)3/h10-11,13,23H,6-9H2,1-5H3,(H,19,20,21)
• InChIKey: RUPCGYPMTNHSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-4-[(1-methoxybutan-2-yl)amino]-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-isopropyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-isopropyl-4-{[1-(methoxymethyl)propyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.554832
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2783275
• LogD (pH = 7.4): 2.2796967
• Log P: 2.279714
• Molar Refractivity: 105.6654 cm^3
• Polarizability: 39.56856 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -2.98
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6