4-({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 709890
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(c(c2c(s1)ncnc2NCC1(CC1)Cn1cncc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C16H17N5O2S/c1-10-11-13(19-8-20-14(11)24-12(10)15(22)23)18-6-16(2-3-16)7-21-5-4-17-9-21/h4-5,8-9H,2-3,6-7H2,1H3,(H,22,23)(H,18,19,20)
• InChIKey: YUEBKCLGQUZYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 4-({[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 4-({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4083352
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2975557
• LogD (pH = 7.4): 0.6137927
• Log P: 1.3119742
• Molar Refractivity: 92.3668 cm^3
• Polarizability: 34.170486 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.57
• LOG S: -3.9
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6