N,5-dimethyl-6-(3-phenylpiperidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 839385
• Molecular Formular: C27H29N5OS
• Molecular Mass: 471.61706
• Monoisotopic Mass: 471.20928157
• SMILES: c1(c(c2c(s1)ncnc2N(CCc1ncccc1)C)C)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N(CCc1ccccn1)C)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C27H29N5OS/c1-19-23-25(31(2)16-13-22-12-6-7-14-28-22)29-18-30-26(23)34-24(19)27(33)32-15-8-11-21(17-32)20-9-4-3-5-10-20/h3-7,9-10,12,14,18,21H,8,11,13,15-17H2,1-2H3
• InChIKey: NECWFGUZKYHTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-6-(3-phenylpiperidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N,5-dimethyl-6-(3-phenylpiperidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N,5-dimethyl-6-[(3-phenyl-1-piperidinyl)carbonyl]-N-[2-(2-pyridinyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.866551
• LogD (pH = 7.4): 5.109721
• Log P: 5.114005
• Molar Refractivity: 137.7957 cm^3
• Polarizability: 52.01768 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.38
• LOG S: -7.23
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6