N-butyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 405078
• Molecular Formular: C22H25N5OS
• Molecular Mass: 407.5318
• Monoisotopic Mass: 407.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2
• InChI: InChI=1S/C22H25N5OS/c1-3-4-10-24-21(28)19-14(2)18-20(26-13-27-22(18)29-19)23-11-9-15-12-25-17-8-6-5-7-16(15)17/h5-8,12-13,25H,3-4,9-11H2,1-2H3,(H,24,28)(H,23,26,27)
• InChIKey: BTNVXRSKGAEESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-butyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-butyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629345
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.5148683
• LogD (pH = 7.4): 4.516411
• Log P: 4.5164304
• Molar Refractivity: 119.6504 cm^3
• Polarizability: 45.570488 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.95
• LOG S: -6.78
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6