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

• ChemBase ID: 543767
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)NC(C)C
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NC(C)C)CC
• InChI: InChI=1S/C16H24N4O2S/c1-6-11(7-22-5)20-14-12-10(4)13(15(21)19-9(2)3)23-16(12)18-8-17-14/h8-9,11H,6-7H2,1-5H3,(H,19,21)(H,17,18,20)
• InChIKey: RTYNYYVTWOEJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -3.99
• Polar Surface Area: 76.14 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.74134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7447317
• LogD (pH = 7.4): 2.7461224
• Log P: 2.74614
• Molar Refractivity: 94.4764 cm^3
• Polarizability: 35.2506 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7