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

• ChemBase ID: 546923
• Molecular Formular: C20H21ClN4O2S
• Molecular Mass: 416.92434
• Monoisotopic Mass: 416.10737461
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C20H21ClN4O2S/c1-12-16-18(22-10-15-6-3-7-27-15)24-11-25-20(16)28-17(12)19(26)23-9-13-4-2-5-14(21)8-13/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: HSIBVILSYAANQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(3-chlorobenzyl)-5-methyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.579787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.826253
• LogD (pH = 7.4): 3.8277233
• Log P: 3.8277419
• Molar Refractivity: 112.9948 cm^3
• Polarizability: 42.309166 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.42
• LOG S: -6.41
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6