N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 742980
• Molecular Formular: C22H23N5O2S
• Molecular Mass: 421.51532
• Monoisotopic Mass: 421.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)Cc1nocc1
• InChI: InChI=1S/C22H23N5O2S/c1-15-18-20(23-11-6-9-16-7-4-3-5-8-16)24-14-25-21(18)30-19(15)22(28)27(2)13-17-10-12-29-26-17/h3-5,7-8,10,12,14H,6,9,11,13H2,1-2H3,(H,23,24,25)
• InChIKey: WMKVHOFRVARWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(3-isoxazolylmethyl)-N,5-dimethyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.275862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9309568
• LogD (pH = 7.4): 3.932485
• Log P: 3.9325047
• Molar Refractivity: 119.7204 cm^3
• Polarizability: 44.11757 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.61
• LOG S: -5.16
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8