5-methyl-6-(pyrrolidine-1-carbonyl)-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 740290
• Molecular Formular: C19H22N4OS2
• Molecular Mass: 386.53418
• Monoisotopic Mass: 386.12350334
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N1CCCC1
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H22N4OS2/c1-3-13(14-7-6-10-25-14)22-17-15-12(2)16(26-18(15)21-11-20-17)19(24)23-8-4-5-9-23/h6-7,10-11,13H,3-5,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: BALYCVSOGGXCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-(pyrrolidine-1-carbonyl)-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5-methyl-6-(pyrrolidine-1-carbonyl)-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5-methyl-6-(1-pyrrolidinylcarbonyl)-N-[1-(2-thienyl)propyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.248428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.285244
• LogD (pH = 7.4): 4.286544
• Log P: 4.2865605
• Molar Refractivity: 108.2057 cm^3
• Polarizability: 40.227898 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.53
• LOG S: -5.08
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4