N-[(2-methoxyphenyl)methyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 652976
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N1C(C)CCCC1
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1C
• InChI: InChI=1S/C22H26N4O2S/c1-14-8-6-7-11-26(14)22(27)19-15(2)18-20(24-13-25-21(18)29-19)23-12-16-9-4-5-10-17(16)28-3/h4-5,9-10,13-14H,6-8,11-12H2,1-3H3,(H,23,24,25)
• InChIKey: SRQYLVLBWLQZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-(2-methoxybenzyl)-5-methyl-6-[(2-methyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.35899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.136642
• LogD (pH = 7.4): 4.1380363
• Log P: 4.1380544
• Molar Refractivity: 117.856 cm^3
• Polarizability: 44.076912 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.04
• LOG S: -5.77
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4