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

• ChemBase ID: 559696
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(NCC=C)ncn2
• InChI: InChI=1S/C15H20N4O2S/c1-4-6-16-13-11-10(2)12(22-15(11)19-9-18-13)14(20)17-7-5-8-21-3/h4,9H,1,5-8H2,2-3H3,(H,17,20)(H,16,18,19)
• InChIKey: FLBFLJISBASLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.628462
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8234127
• LogD (pH = 7.4): 1.8248508
• Log P: 1.8248692
• Molar Refractivity: 90.3943 cm^3
• Polarizability: 33.169632 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -4.19
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7