N-(1-benzothiophen-2-ylmethyl)-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 583382
• Molecular Formular: C21H22N4O2S2
• Molecular Mass: 426.55498
• Monoisotopic Mass: 426.11841796
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H22N4O2S2/c1-13-17-19(22-8-5-9-27-2)24-12-25-21(17)29-18(13)20(26)23-11-15-10-14-6-3-4-7-16(14)28-15/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,23,26)(H,22,24,25)
• InChIKey: MCSDKXTXTPIQKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-4-[(3-methoxypropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 3.8249907
• LogD (pH = 7.4): 3.826537
• Log P: 3.8265567
• Molar Refractivity: 118.9684 cm^3
• Polarizability: 45.45995 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.445766
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 2
• Log P: 4.49
• LOG S: -6.44
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4