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

• ChemBase ID: 695437
• Molecular Formular: C20H31N5OS
• Molecular Mass: 389.55804
• Monoisotopic Mass: 389.22493164
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)C)C
• InChI: InChI=1S/C20H31N5OS/c1-14(2)12-24(4)20(26)17-15(3)16-18(22-13-23-19(16)27-17)21-8-11-25-9-6-5-7-10-25/h13-14H,5-12H2,1-4H3,(H,21,22,23)
• InChIKey: NWPKUDXDZJJFIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.401684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41499367
• LogD (pH = 7.4): 2.1305962
• Log P: 3.417625
• Molar Refractivity: 114.1247 cm^3
• Polarizability: 42.70001 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.85
• LOG S: -3.82
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6