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

• ChemBase ID: 773468
• Molecular Formular: C19H19N5O2S2
• Molecular Mass: 413.51646
• Monoisotopic Mass: 413.09801687
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCc1nc2c(s1)cccc2
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N5O2S2/c1-11-15-17(20-7-8-26-2)22-10-23-19(15)28-16(11)18(25)21-9-14-24-12-5-3-4-6-13(12)27-14/h3-6,10H,7-9H2,1-2H3,(H,21,25)(H,20,22,23)
• InChIKey: AOAFZPHICCVXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.316781
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9699774
• LogD (pH = 7.4): 2.9715056
• Log P: 2.9715252
• Molar Refractivity: 111.3765 cm^3
• Polarizability: 42.766956 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.04
• LOG S: -5.39
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 6