N-[(4-methoxyphenyl)methyl]-5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 457893
• Molecular Formular: C23H29N5O2S
• Molecular Mass: 439.57366
• Monoisotopic Mass: 439.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2
• InChI: InChI=1S/C23H29N5O2S/c1-16-19-21(24-10-13-28-11-4-3-5-12-28)26-15-27-23(19)31-20(16)22(29)25-14-17-6-8-18(30-2)9-7-17/h6-9,15H,3-5,10-14H2,1-2H3,(H,25,29)(H,24,26,27)
• InChIKey: XLFCANDQNDVASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(4-methoxybenzyl)-5-methyl-4-{[2-(1-piperidinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.620796
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5135359
• LogD (pH = 7.4): 2.2290444
• Log P: 3.5164475
• Molar Refractivity: 126.5596 cm^3
• Polarizability: 47.44445 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.59
• LOG S: -5.02
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7