N-(cyclopropylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 555791
• Molecular Formular: C21H24N4O2S
• Molecular Mass: 396.50586
• Monoisotopic Mass: 396.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)NCC1CC1
• Canonical SMILES: COc1ccccc1CCNc1ncnc2c1c(C)c(s2)C(=O)NCC1CC1
• InChI: InChI=1S/C21H24N4O2S/c1-13-17-19(22-10-9-15-5-3-4-6-16(15)27-2)24-12-25-21(17)28-18(13)20(26)23-11-14-7-8-14/h3-6,12,14H,7-11H2,1-2H3,(H,23,26)(H,22,24,25)
• InChIKey: AFORLBOETAQLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(cyclopropylmethyl)-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626769
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7151134
• LogD (pH = 7.4): 3.7166557
• Log P: 3.7166755
• Molar Refractivity: 113.0955 cm^3
• Polarizability: 42.165325 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.26
• LOG S: -6.12
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7