4-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 563694
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCC1CN(C(=O)C1)C1CCCC1)C)C(=O)O
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C18H22N4O3S/c1-10-14-16(20-9-21-17(14)26-15(10)18(24)25)19-7-11-6-13(23)22(8-11)12-4-2-3-5-12/h9,11-12H,2-8H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: QOGNSUMHTMQHQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 4-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 4-{[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4096005
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.16999616
• LogD (pH = 7.4): -1.3019688
• Log P: 1.6418599
• Molar Refractivity: 100.2118 cm^3
• Polarizability: 37.538723 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -3.59
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5