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

• ChemBase ID: 541251
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NCC=C)ncn2
• InChI: InChI=1S/C14H18N4O2S/c1-4-5-15-12-10-9(2)11(13(19)16-6-7-20-3)21-14(10)18-8-17-12/h4,8H,1,5-7H2,2-3H3,(H,16,19)(H,15,17,18)
• InChIKey: FCHNOHRAZSYZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-5-methyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-5-methyl-4-(prop-2-en-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-(allylamino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.59769
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7634542
• LogD (pH = 7.4): 1.764891
• Log P: 1.7649095
• Molar Refractivity: 85.5289 cm^3
• Polarizability: 31.335222 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: 2.11
• LOG S: -3.84
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6