N-(3-methoxypropyl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 629835
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C18H21N5O2S/c1-12-14-16(21-10-13-6-3-4-7-19-13)22-11-23-18(14)26-15(12)17(24)20-8-5-9-25-2/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,20,24)(H,21,22,23)
• InChIKey: RLRHAWUDFJUVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-5-methyl-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(3-methoxypropyl)-5-methyl-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.622441
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6776403
• LogD (pH = 7.4): 1.6818383
• Log P: 1.6818919
• Molar Refractivity: 103.1651 cm^3
• Polarizability: 38.420837 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.6
• LOG S: -4.79
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7