N-cyclopropyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 413742
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)NC1CC1
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NC1CC1)CC
• InChI: InChI=1S/C16H22N4O2S/c1-4-10(7-22-3)19-14-12-9(2)13(15(21)20-11-5-6-11)23-16(12)18-8-17-14/h8,10-11H,4-7H2,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: WIGBQEXMBSXXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.733683
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4369135
• LogD (pH = 7.4): 2.4383037
• Log P: 2.4383216
• Molar Refractivity: 92.5202 cm^3
• Polarizability: 34.531403 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -4.1
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5