2-ethoxy-6-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 510959
• Molecular Formular: C24H34N4O2S
• Molecular Mass: 442.61736
• Monoisotopic Mass: 442.24024735
• SMILES: n1c(nccc1C1CN(Cc2c(c(OCC)ccc2)O)CCC1)SCCN1CCCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C24H34N4O2S/c1-2-30-22-9-5-7-20(23(22)29)18-28-14-6-8-19(17-28)21-10-11-25-24(26-21)31-16-15-27-12-3-4-13-27/h5,7,9-11,19,29H,2-4,6,8,12-18H2,1H3
• InChIKey: PWJFGULUYDTZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-ethoxy-6-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}phenol
• Synonyms: 2-ethoxy-6-{[3-(2-{[2-(1-pyrrolidinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465187
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8959937
• LogD (pH = 7.4): 1.5653181
• Log P: 3.371167
• Molar Refractivity: 129.1596 cm^3
• Polarizability: 49.788567 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.76
• LOG S: -4.61
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7