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

• ChemBase ID: 683137
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C17H24N4O2S/c1-3-4-7-18-16(22)14-11(2)13-15(20-10-21-17(13)24-14)19-9-12-6-5-8-23-12/h10,12H,3-9H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: UNEPOJHJJOXWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629731
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8216307
• LogD (pH = 7.4): 2.8231044
• Log P: 2.8231232
• Molar Refractivity: 97.451 cm^3
• Polarizability: 36.36618 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -5.17
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5