4-(cyclopropylamino)-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 720805
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(c(c2c(s1)ncnc2NC1CC1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(ncn2)NC1CC1)C)C
• InChI: InChI=1S/C16H22N4OS/c1-9(2)7-20(4)16(21)13-10(3)12-14(19-11-5-6-11)17-8-18-15(12)22-13/h8-9,11H,5-7H2,1-4H3,(H,17,18,19)
• InChIKey: VVUGIPMIXNZPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylamino)-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-(cyclopropylamino)-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-(cyclopropylamino)-N-isobutyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.399603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0127203
• LogD (pH = 7.4): 3.0141606
• Log P: 3.014179
• Molar Refractivity: 91.1748 cm^3
• Polarizability: 33.81593 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: 2.77
• LOG S: -4.07
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4