1-methyl-4-[5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine

• ChemBase ID: 443603
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N1C(C)CCCC1
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1C
• InChI: InChI=1S/C19H27N5OS/c1-13-6-4-5-7-24(13)19(25)16-14(2)15-17(20-12-21-18(15)26-16)23-10-8-22(3)9-11-23/h12-13H,4-11H2,1-3H3
• InChIKey: RSIXXQLVGCRFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine
• IUPAC Traditional name: 1-methyl-4-[5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine
• Synonyms: 5-methyl-4-(4-methyl-1-piperazinyl)-6-[(2-methyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.061756
• LogD (pH = 7.4): 2.6996527
• Log P: 3.0536377
• Molar Refractivity: 107.0651 cm^3
• Polarizability: 40.1355 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -3.01
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2