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

• ChemBase ID: 358596
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NC1CC1
• InChI: InChI=1S/C20H22N4O2S/c1-12-16-18(21-9-8-13-4-3-5-15(10-13)26-2)22-11-23-20(16)27-17(12)19(25)24-14-6-7-14/h3-5,10-11,14H,6-9H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: RMONIIPUUKAHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737368
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4001033
• LogD (pH = 7.4): 3.401643
• Log P: 3.4016628
• Molar Refractivity: 108.3647 cm^3
• Polarizability: 40.326157 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.64
• LOG S: -5.72
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6