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

• ChemBase ID: 856000
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NC(C)C
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)NC(C)C
• InChI: InChI=1S/C14H18N4OS/c1-5-6-15-12-10-9(4)11(13(19)18-8(2)3)20-14(10)17-7-16-12/h5,7-8H,1,6H2,2-4H3,(H,18,19)(H,15,16,17)
• InChIKey: BEWGNNQHIUTYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.744051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5838137
• LogD (pH = 7.4): 2.5852497
• Log P: 2.585268
• Molar Refractivity: 83.6528 cm^3
• Polarizability: 30.618973 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -4.18
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4