1-[1-(4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-3-ol

• ChemBase ID: 425646
• Molecular Formular: C26H33N5O3S
• Molecular Mass: 495.63692
• Monoisotopic Mass: 495.23041094
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C26H33N5O3S/c1-17-22-24(27-14-18-5-3-7-21(13-18)34-2)28-16-29-25(22)35-23(17)26(33)30-11-8-19(9-12-30)31-10-4-6-20(32)15-31/h3,5,7,13,16,19-20,32H,4,6,8-12,14-15H2,1-2H3,(H,27,28,29)
• InChIKey: RXVNJDQJVNIRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[1-(4-{[(3-methoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-3-ol
• Synonyms: 1'-({4-[(3-methoxybenzyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.29
• LOG S: -5.02
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -0.571761
• LogD (pH = 7.4): 0.97826254
• Log P: 2.6733818
• Molar Refractivity: 140.2498 cm^3
• Polarizability: 52.86951 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.884917
• H Acceptors: 7
• H Donor: 2