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

• ChemBase ID: 726092
• Molecular Formular: C27H39N5O2S
• Molecular Mass: 497.69586
• Monoisotopic Mass: 497.28244651
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C27H39N5O2S/c1-19-23-25(28-12-9-20-6-3-2-4-7-20)29-18-30-26(23)35-24(19)27(34)31-14-10-22(11-15-31)32-13-5-8-21(16-32)17-33/h6,18,21-22,33H,2-5,7-17H2,1H3,(H,28,29,30)
• InChIKey: MTQKULWDILWVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-3-yl}methanol
• Synonyms: {1'-[(4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-1,4'-bipiperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.43134
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.12960005
• LogD (pH = 7.4): 1.2378259
• Log P: 3.226653
• Molar Refractivity: 145.387 cm^3
• Polarizability: 54.513515 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.35
• LOG S: -6.13
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 7