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

• ChemBase ID: 576288
• Molecular Formular: C22H25N5OS
• Molecular Mass: 407.5318
• Monoisotopic Mass: 407.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2)C
• InChI: InChI=1S/C22H25N5OS/c1-13(2)10-25-21(28)19-14(3)18-20(26-12-27-22(18)29-19)23-9-8-15-11-24-17-7-5-4-6-16(15)17/h4-7,11-13,24H,8-10H2,1-3H3,(H,25,28)(H,23,26,27)
• InChIKey: GIWFRTDEWZOIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625789
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.4352727
• LogD (pH = 7.4): 4.436815
• Log P: 4.436835
• Molar Refractivity: 119.521 cm^3
• Polarizability: 45.570488 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.82
• LOG S: -6.58
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6