N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 459995
• Molecular Formular: C27H26N4O3S
• Molecular Mass: 486.58534
• Monoisotopic Mass: 486.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C27H26N4O3S/c1-17-23-25(28-13-18-9-10-21-22(12-18)34-16-33-21)29-15-30-26(23)35-24(17)27(32)31-11-5-8-20(14-31)19-6-3-2-4-7-19/h2-4,6-7,9-10,12,15,20H,5,8,11,13-14,16H2,1H3,(H,28,29,30)
• InChIKey: YYUPDIUWSMNJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-(3-phenylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-6-[(3-phenyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.50663
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.9997435
• LogD (pH = 7.4): 5.001143
• Log P: 5.0011606
• Molar Refractivity: 137.3075 cm^3
• Polarizability: 51.775417 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.73
• LOG S: -7.01
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5