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

• ChemBase ID: 582590
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2
• InChI: InChI=1S/C18H25N5OS/c1-3-7-20-17(24)15-13(2)14-16(21-12-22-18(14)25-15)19-8-11-23-9-5-4-6-10-23/h3,12H,1,4-11H2,2H3,(H,20,24)(H,19,21,22)
• InChIKey: MKDFRWMZCSBWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.633668
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32202446
• LogD (pH = 7.4): 1.3934813
• Log P: 2.6808956
• Molar Refractivity: 104.6465 cm^3
• Polarizability: 38.777676 Å^3
• Polar Surface Area: 70.15 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: 3.48
• LOG S: -3.99
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7