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

• ChemBase ID: 526061
• Molecular Formular: C22H26N4O3S
• Molecular Mass: 426.53184
• Monoisotopic Mass: 426.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)OC
• InChI: InChI=1S/C22H26N4O3S/c1-14-18-20(23-11-16-4-3-5-17(10-16)29-2)24-13-25-21(18)30-19(14)22(28)26-8-6-15(12-27)7-9-26/h3-5,10,13,15,27H,6-9,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: KPPRRFCTSPADJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4632015
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.648356
• LogD (pH = 7.4): 2.6497555
• Log P: 2.6497734
• Molar Refractivity: 119.8375 cm^3
• Polarizability: 44.712788 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.05
• LOG S: -5.1
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 5