N-cyclopentyl-4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 589713
• Molecular Formular: C22H26N4O3S
• Molecular Mass: 426.53184
• Monoisotopic Mass: 426.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NC1CCCC1
• Canonical SMILES: COc1c(CNc2ncnc3c2c(C)c(s3)C(=O)NC2CCCC2)cccc1OC
• InChI: InChI=1S/C22H26N4O3S/c1-13-17-20(23-11-14-7-6-10-16(28-2)18(14)29-3)24-12-25-22(17)30-19(13)21(27)26-15-8-4-5-9-15/h6-7,10,12,15H,4-5,8-9,11H2,1-3H3,(H,26,27)(H,23,24,25)
• InChIKey: UKVOXRFSCBUVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-cyclopentyl-4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-cyclopentyl-4-[(2,3-dimethoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.73548
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8430345
• LogD (pH = 7.4): 3.8444495
• Log P: 3.8444676
• Molar Refractivity: 119.2749 cm^3
• Polarizability: 44.76941 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.85
• LOG S: -5.57
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5